-
N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
-
ChemBase ID:
398875
-
Molecular Formular:
C25H30N2O2S
-
Molecular Mass:
422.5829
-
Monoisotopic Mass:
422.20279921
-
SMILES and InChIs
SMILES:
C(=O)(c1cscc1)N(C(C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccccc1)C
Canonical SMILES:
O=C(C1=CCCC1)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
InChI:
InChI=1S/C25H30N2O2S/c1-26(24(28)22-13-16-30-18-22)23(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)25(29)21-9-5-6-10-21/h2-4,7-9,13,16,18,20,23H,5-6,10-12,14-15,17H2,1H3
InChIKey:
RBHYFDMGVWBGQC-UHFFFAOYSA-N
-
Cite this record
CBID:398875 http://www.chembase.cn/molecule-398875.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
|
|
|
Synonyms
|
N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
2
|
H Donor
|
0
|
LogD (pH = 5.5)
|
4.3582025
|
LogD (pH = 7.4)
|
4.358204
|
Log P
|
4.358204
|
Molar Refractivity
|
123.0908 cm3
|
Polarizability
|
46.706528 Å3
|
Polar Surface Area
|
40.62 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
0
|
Log P
|
3.82
|
LOG S
|
-5.75
|
Polar Surface Area
|
40.62 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent