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

• ChemBase编号: 568647
• 分子式: C28H33FN2O3S
• 平均质量: 496.6366232
• 单一同位素质量: 496.21959215
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)OC
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(32)22-12-15-35-19-22)26(17-21-6-4-5-7-25(21)29)20-10-13-31(14-11-20)18-23-16-24(33-2)8-9-27(23)34-3/h4-9,12,15-16,19-20,26H,10-11,13-14,17-18H2,1-3H3
• InChIKey: PUEZDFRIGBJFJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.693638
• LogD (pH = 7.4): 4.458136
• Log P: 5.163821
• 摩尔折射率: 139.0979 cm^3
• 极化性: 53.07182 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: -4.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7