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

• ChemBase编号: 756981
• 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(c(OC)ccc2)OC)CC1)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(32)23-13-16-35-19-23)25(17-21-7-4-5-9-24(21)29)20-11-14-31(15-12-20)18-22-8-6-10-26(33-2)27(22)34-3/h4-10,13,16,19-20,25H,11-12,14-15,17-18H2,1-3H3
• InChIKey: WPUXCQCEBSPTQS-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-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2,3-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): 2.6627135
• LogD (pH = 7.4): 4.4303946
• Log P: 5.163821
• 摩尔折射率: 139.0979 cm^3
• 极化性: 53.07424 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: -4.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7