N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 418270
• 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(cc(c2)OC)OC)CC1)C)c1sccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(C(=O)c2cccs2)C)Cc2ccccc2F)cc(c1)OC
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(32)27-9-6-14-35-27)26(17-22-7-4-5-8-25(22)29)21-10-12-31(13-11-21)19-20-15-23(33-2)18-24(16-20)34-3/h4-9,14-16,18,21,26H,10-13,17,19H2,1-3H3
• InChIKey: VRBOUOKMUPTDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-2-carboxamide
• 别名: N-[1-[1-(3,5-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): 2.6928673
• LogD (pH = 7.4): 4.4665823
• Log P: 5.2962604
• 摩尔折射率: 138.882 cm^3
• 极化性: 53.078056 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: 4.87
• LOG S: -4.47
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7