-
(3R,5S)-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
-
ChemBase ID:
320780
-
Molecular Formular:
C27H31FN4O2
-
Molecular Mass:
462.5590432
-
Monoisotopic Mass:
462.24310447
-
SMILES and InChIs
SMILES:
[C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1c[nH]c2c1cccc2
Canonical SMILES:
O=C([C@H]1CN(C[C@H](C1)C(=O)N1CCCCC1)Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)F
InChI:
InChI=1S/C27H31FN4O2/c28-22-8-10-23(11-9-22)30-26(33)19-14-20(27(34)32-12-4-1-5-13-32)17-31(16-19)18-21-15-29-25-7-3-2-6-24(21)25/h2-3,6-11,15,19-20,29H,1,4-5,12-14,16-18H2,(H,30,33)/t19-,20+/m1/s1
InChIKey:
JNGBJXCFPVBBRD-UXHICEINSA-N
-
Cite this record
CBID:320780 http://www.chembase.cn/molecule-320780.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3R,5S)-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
|
|
|
IUPAC Traditional name
|
(3R,5S)-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
|
|
|
Synonyms
|
(3R,5S)-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-5-(1-piperidinylcarbonyl)-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
|
14.214307
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.29995838
|
LogD (pH = 7.4)
|
1.5733577
|
Log P
|
3.6888542
|
Molar Refractivity
|
132.2523 cm3
|
Polarizability
|
51.184196 Å3
|
Polar Surface Area
|
68.44 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
5.16
|
LOG S
|
-5.36
|
Polar Surface Area
|
68.44 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent