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

• ChemBase编号: 495271
• 分子式: C22H27ClN2O2S
• 平均质量: 418.97998
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• 别名: 5-acetyl-N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763707
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6284599
• LogD (pH = 7.4): 2.2054133
• Log P: 3.846353
• 摩尔折射率: 116.664 cm^3
• 极化性: 44.333942 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7