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

• ChemBase编号: 635250
• 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(Cc2cc(c(cc2)OC)OC)CC1)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(32)27-9-6-16-35-27)24(18-22-7-4-5-8-23(22)29)21-12-14-31(15-13-21)19-20-10-11-25(33-2)26(17-20)34-3/h4-11,16-17,21,24H,12-15,18-19H2,1-3H3
• InChIKey: UDNLJXSXPGOMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• 别名: N-[1-[1-(3,4-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): 2.6803806
• LogD (pH = 7.4): 4.4543447
• Log P: 5.2962604
• 摩尔折射率: 138.882 cm^3
• 极化性: 53.07952 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: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7