-
1-(carbamoylmethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpiperidine-4-carboxamide
-
ChemBase ID:
322745
-
Molecular Formular:
C21H31FN4O2
-
Molecular Mass:
390.4948432
-
Monoisotopic Mass:
390.24310447
-
SMILES and InChIs
SMILES:
C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)C1CCN(CC(=O)N)CC1
Canonical SMILES:
NC(=O)CN1CCC(CC1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
InChI:
InChI=1S/C21H31FN4O2/c1-24(21(28)16-8-11-25(12-9-16)15-20(23)27)18-6-4-10-26(14-18)13-17-5-2-3-7-19(17)22/h2-3,5,7,16,18H,4,6,8-15H2,1H3,(H2,23,27)
InChIKey:
YBTHAMKHBCQJKF-UHFFFAOYSA-N
-
Cite this record
CBID:322745 http://www.chembase.cn/molecule-322745.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(carbamoylmethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpiperidine-4-carboxamide
|
|
|
IUPAC Traditional name
|
1-(carbamoylmethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpiperidine-4-carboxamide
|
|
|
Synonyms
|
1-(2-amino-2-oxoethyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4-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
|
15.977279
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-2.7192369
|
LogD (pH = 7.4)
|
0.39055443
|
Log P
|
0.92611444
|
Molar Refractivity
|
107.9517 cm3
|
Polarizability
|
41.628677 Å3
|
Polar Surface Area
|
69.88 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
1.32
|
LOG S
|
-0.45
|
Polar Surface Area
|
69.88 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent