-
(3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
-
ChemBase ID:
323888
-
Molecular Formular:
C22H25FN4O2
-
Molecular Mass:
396.4579032
-
Monoisotopic Mass:
396.19615428
-
SMILES and InChIs
SMILES:
[C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1ccncc1
Canonical SMILES:
O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NC1CC1)Nc1ccc(cc1)F
InChI:
InChI=1S/C22H25FN4O2/c23-18-1-3-19(4-2-18)25-21(28)16-11-17(22(29)26-20-5-6-20)14-27(13-16)12-15-7-9-24-10-8-15/h1-4,7-10,16-17,20H,5-6,11-14H2,(H,25,28)(H,26,29)/t16-,17+/m1/s1
InChIKey:
DRBUPNNKODRBMN-SJORKVTESA-N
-
Cite this record
CBID:323888 http://www.chembase.cn/molecule-323888.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
|
|
|
IUPAC Traditional name
|
(3S,5R)-N3-cyclopropyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
|
|
|
Synonyms
|
(3S,5R)-N-cyclopropyl-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.1351
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.1767536
|
LogD (pH = 7.4)
|
0.5619592
|
Log P
|
1.763942
|
Molar Refractivity
|
109.1814 cm3
|
Polarizability
|
41.42355 Å3
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.59
|
LOG S
|
-3.71
|
Polar Surface Area
|
74.33 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent