-
4-{4-[(1H-indol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
-
ChemBase ID:
323459
-
Molecular Formular:
C27H33N5O2
-
Molecular Mass:
459.58322
-
Monoisotopic Mass:
459.26342532
-
SMILES and InChIs
SMILES:
[nH]1c(cc2c1cccc2)CNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1
Canonical SMILES:
O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2
InChI:
InChI=1S/C27H33N5O2/c33-26(31-25-7-3-4-14-28-27(25)34)19-8-10-23(11-9-19)32-15-12-21(13-16-32)29-18-22-17-20-5-1-2-6-24(20)30-22/h1-2,5-6,8-11,17,21,25,29-30H,3-4,7,12-16,18H2,(H,28,34)(H,31,33)/t25-/m0/s1
InChIKey:
XCBOZADQQLHPRF-VWLOTQADSA-N
-
Cite this record
CBID:323459 http://www.chembase.cn/molecule-323459.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-{4-[(1H-indol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
|
|
|
IUPAC Traditional name
|
4-{4-[(1H-indol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
|
|
|
Synonyms
|
4-{4-[(1H-indol-2-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.870478
|
H Acceptors
|
4
|
H Donor
|
4
|
LogD (pH = 5.5)
|
-0.65171015
|
LogD (pH = 7.4)
|
0.5442686
|
Log P
|
2.4996397
|
Molar Refractivity
|
134.8855 cm3
|
Polarizability
|
52.479225 Å3
|
Polar Surface Area
|
89.26 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
4
|
Log P
|
2.81
|
LOG S
|
-5.29
|
Polar Surface Area
|
89.26 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent