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N-methyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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ChemBase ID:
370044
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Molecular Formular:
C22H26N4OS
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Molecular Mass:
394.53304
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Monoisotopic Mass:
394.18273247
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3nc(sc3cc2)C)CC(N(CCc2ncccc2)C)CCC1
Canonical SMILES:
CN(C1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C)CCc1ccccn1
InChI:
InChI=1S/C22H26N4OS/c1-16-24-20-14-17(8-9-21(20)28-16)22(27)26-12-5-7-19(15-26)25(2)13-10-18-6-3-4-11-23-18/h3-4,6,8-9,11,14,19H,5,7,10,12-13,15H2,1-2H3
InChIKey:
SRMOKTVOLVEOPY-UHFFFAOYSA-N
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Cite this record
CBID:370044 http://www.chembase.cn/molecule-370044.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-methyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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IUPAC Traditional name
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N-methyl-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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Synonyms
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N-methyl-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.05792046
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LogD (pH = 7.4)
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1.6959082
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Log P
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2.8440232
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Molar Refractivity
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112.3044 cm3
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Polarizability
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44.36737 Å3
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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5
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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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0
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Log P
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3.0
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LOG S
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-3.94
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent