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

• ChemBase编号: 342664
• 分子式: C26H26ClFN2O2S
• 平均质量: 485.0132432
• 单一同位素质量: 484.13875498
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)C)c1sccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C26H26ClFN2O2S/c1-29(26(32)24-10-5-15-33-24)23(17-19-6-2-3-9-22(19)28)18-11-13-30(14-12-18)25(31)20-7-4-8-21(27)16-20/h2-10,15-16,18,23H,11-14,17H2,1H3
• InChIKey: GMMBAKSNUGIMMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.572243
• LogD (pH = 7.4): 5.572243
• Log P: 5.572243
• 摩尔折射率: 131.0895 cm^3
• 极化性: 49.40975 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.63
• 极化表面积: 40.62 Å^2