-
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
-
ChemBase ID:
450144
-
Molecular Formular:
C19H23ClN4O2
-
Molecular Mass:
374.86452
-
Monoisotopic Mass:
374.15095368
-
SMILES and InChIs
SMILES:
N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCc1ccc(Cl)cc1
Canonical SMILES:
O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCn1cccn1
InChI:
InChI=1S/C19H23ClN4O2/c20-17-5-2-15(3-6-17)8-12-23-14-16(4-7-18(23)25)19(26)21-10-13-24-11-1-9-22-24/h1-3,5-6,9,11,16H,4,7-8,10,12-14H2,(H,21,26)
InChIKey:
BQFGPIZVCVLJNU-UHFFFAOYSA-N
-
Cite this record
CBID:450144 http://www.chembase.cn/molecule-450144.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
|
|
|
IUPAC Traditional name
|
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
|
|
|
Synonyms
|
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.103513
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.730648
|
LogD (pH = 7.4)
|
1.730779
|
Log P
|
1.7307808
|
Molar Refractivity
|
111.7252 cm3
|
Polarizability
|
38.723377 Å3
|
Polar Surface Area
|
67.23 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.43
|
LOG S
|
-3.98
|
Polar Surface Area
|
67.23 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent