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

• ChemBase编号: 358426
• 分子式: C29H31F2N3O2
• 平均质量: 491.5721464
• 单一同位素质量: 491.23843369
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C29H31F2N3O2/c1-19-6-7-23(15-20(19)2)29(36)34-13-10-21(11-14-34)27(16-22-8-9-25(30)17-26(22)31)33(3)28(35)24-5-4-12-32-18-24/h4-9,12,15,17-18,21,27H,10-11,13-14,16H2,1-3H3
• InChIKey: JSZSJBJFOLIZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0022454
• LogD (pH = 7.4): 5.007127
• Log P: 5.0071893
• 摩尔折射率: 137.5367 cm^3
• 极化性: 51.144547 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6