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

• ChemBase编号: 500746
• 分子式: C28H32FN3O2S
• 平均质量: 493.6359832
• 单一同位素质量: 493.2199265
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1sccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H32FN3O2S/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)
• InChIKey: SIHMNFOFDMLVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8880488
• LogD (pH = 7.4): 3.6169446
• Log P: 4.8493133
• 摩尔折射率: 140.8186 cm^3
• 极化性: 52.918964 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8