N-[2-(2,4-difluorophenyl)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 334112
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2ccc(cc2)OC)CC1)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccnc1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C28H29F2N3O3/c1-32(27(34)22-4-3-13-31-18-22)26(16-21-5-8-23(29)17-25(21)30)19-11-14-33(15-12-19)28(35)20-6-9-24(36-2)10-7-20/h3-10,13,17-19,26H,11-12,14-16H2,1-2H3
• InChIKey: PIGAMGCJVZWQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(4-methoxybenzoyl)-4-piperidinyl]ethyl}-N-methylnicotinamide

理论计算性质

JChem

• 极化性: 50.162235 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8177316
• LogD (pH = 7.4): 3.8226128
• Log P: 3.8226755
• 摩尔折射率: 133.9175 cm^3

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.17