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N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
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ChemBase ID:
340464
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Molecular Formular:
C24H37N3O5
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Molecular Mass:
447.56768
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Monoisotopic Mass:
447.2733213
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SMILES and InChIs
SMILES:
N1(C(=O)CCN2OCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
Canonical SMILES:
COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCN1CCCCO1
InChI:
InChI=1S/C24H37N3O5/c1-30-21-9-8-20(22(16-21)31-2)17-25-23(28)10-7-19-6-5-12-26(18-19)24(29)11-14-27-13-3-4-15-32-27/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3,(H,25,28)
InChIKey:
DQDXTNLPVSVKGL-UHFFFAOYSA-N
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Cite this record
CBID:340464 http://www.chembase.cn/molecule-340464.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
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IUPAC Traditional name
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N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
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Synonyms
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N-(2,4-dimethoxybenzyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.390002
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.1739129
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LogD (pH = 7.4)
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1.1745282
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Log P
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1.1745361
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Molar Refractivity
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122.6198 cm3
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Polarizability
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48.023388 Å3
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Polar Surface Area
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80.34 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.22
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LOG S
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-2.77
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Polar Surface Area
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80.34 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent