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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-hydroxybenzoyl)piperidin-4-yl]propanamide
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ChemBase ID:
420085
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Molecular Formular:
C22H33N3O3
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Molecular Mass:
387.51572
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Monoisotopic Mass:
387.25219193
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc(O)ccc1
Canonical SMILES:
CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cccc(c1)O
InChI:
InChI=1S/C22H33N3O3/c1-2-24-12-4-6-19(24)16-23-21(27)9-8-17-10-13-25(14-11-17)22(28)18-5-3-7-20(26)15-18/h3,5,7,15,17,19,26H,2,4,6,8-14,16H2,1H3,(H,23,27)
InChIKey:
WLUDZIZORFVHTJ-UHFFFAOYSA-N
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Cite this record
CBID:420085 http://www.chembase.cn/molecule-420085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-hydroxybenzoyl)piperidin-4-yl]propanamide
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IUPAC Traditional name
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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-hydroxybenzoyl)piperidin-4-yl]propanamide
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Synonyms
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N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-hydroxybenzoyl)piperidin-4-yl]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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8.529042
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.1712356
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LogD (pH = 7.4)
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0.4799715
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Log P
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1.3237091
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Molar Refractivity
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111.1665 cm3
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Polarizability
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42.667255 Å3
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Polar Surface Area
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72.88 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.75
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LOG S
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-2.09
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Polar Surface Area
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72.88 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent