N-(1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 720848
• 分子式: C28H33FN2O3S
• 平均质量: 496.6366232
• 单一同位素质量: 496.21959215
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(32)26-12-7-17-35-26)24(18-21-8-4-5-10-23(21)29)20-13-15-31(16-14-20)19-22-9-6-11-25(33-2)27(22)34-3/h4-12,17,20,24H,13-16,18-19H2,1-3H3
• InChIKey: MGEZSEKGIBHOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7951531
• LogD (pH = 7.4): 4.5628343
• Log P: 5.2962604
• 摩尔折射率: 138.882 cm^3
• 极化性: 53.079754 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7