-
N-(5-acetyl-2-ethoxyphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
-
ChemBase ID:
510216
-
Molecular Formular:
C21H25N3O3
-
Molecular Mass:
367.4415
-
Monoisotopic Mass:
367.18959168
-
SMILES and InChIs
SMILES:
C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(C(=O)C)ccc1OCC
Canonical SMILES:
CCOc1ccc(cc1NC(=O)N1CCCCC1c1cccnc1)C(=O)C
InChI:
InChI=1S/C21H25N3O3/c1-3-27-20-10-9-16(15(2)25)13-18(20)23-21(26)24-12-5-4-8-19(24)17-7-6-11-22-14-17/h6-7,9-11,13-14,19H,3-5,8,12H2,1-2H3,(H,23,26)
InChIKey:
AKPBTMWTQLCPJO-UHFFFAOYSA-N
-
Cite this record
CBID:510216 http://www.chembase.cn/molecule-510216.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(5-acetyl-2-ethoxyphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
|
|
|
IUPAC Traditional name
|
N-(5-acetyl-2-ethoxyphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
|
|
|
Synonyms
|
N-(5-acetyl-2-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
11.685815
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.4299254
|
LogD (pH = 7.4)
|
2.497507
|
Log P
|
2.4984808
|
Molar Refractivity
|
105.2736 cm3
|
Polarizability
|
39.76843 Å3
|
Polar Surface Area
|
71.53 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.54
|
LOG S
|
-2.75
|
Polar Surface Area
|
71.53 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent