5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide

• ChemBase ID: 495271
• Molecular Formular: C22H27ClN2O2S
• Molecular Mass: 418.97998
• Monoisotopic Mass: 418.14817679
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)cc(sc1)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C22H27ClN2O2S/c1-16(26)21-13-19(15-28-21)22(27)24(2)14-18-8-11-25(12-9-18)10-7-17-3-5-20(23)6-4-17/h3-6,13,15,18H,7-12,14H2,1-2H3
• InChIKey: RJNVDODQNBZQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• Synonyms: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763707
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6284599
• LogD (pH = 7.4): 2.2054133
• Log P: 3.846353
• Molar Refractivity: 116.664 cm^3
• Polarizability: 44.333942 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.42
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7