N-[2-(2-fluorophenyl)-1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 678113
• 分子式: C26H28FN3O3S
• 平均质量: 481.5822232
• 单一同位素质量: 481.18354099
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C26H28FN3O3S/c1-29(26(32)23-10-6-16-34-23)22(17-19-7-3-4-9-21(19)27)18-11-14-30(15-12-18)25(31)20-8-5-13-28-24(20)33-2/h3-10,13,16,18,22H,11-12,14-15,17H2,1-2H3
• InChIKey: BZKCPPGMESWYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}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): 4.1872487
• LogD (pH = 7.4): 4.1873116
• Log P: 4.1873126
• 摩尔折射率: 130.9045 cm^3
• 极化性: 49.180923 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6