5-chloro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-2-carboxamide

• ChemBase编号: 580155
• 分子式: C23H31ClN2O2S
• 平均质量: 435.02244
• 单一同位素质量: 434.17947692
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)sc(cc1)Cl
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc(s1)Cl)CC(C)C
• InChI: InChI=1S/C23H31ClN2O2S/c1-17(2)14-26(23(27)21-8-9-22(24)29-21)15-18-10-12-25(13-11-18)16-19-6-4-5-7-20(19)28-3/h4-9,17-18H,10-16H2,1-3H3
• InChIKey: DIFCONNLDQIZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.458968
• LogD (pH = 7.4): 4.223719
• Log P: 5.252672
• 摩尔折射率: 120.8735 cm^3
• 极化性: 46.921143 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6