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

• ChemBase编号: 369568
• 分子式: C28H35F2N3O2
• 平均质量: 483.5932064
• 单一同位素质量: 483.26973382
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)C2(C)CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C28H35F2N3O2/c1-28(12-4-3-5-13-28)27(35)33-15-10-20(11-16-33)25(17-21-8-9-23(29)18-24(21)30)32(2)26(34)22-7-6-14-31-19-22/h6-9,14,18-20,25H,3-5,10-13,15-17H2,1-2H3
• InChIKey: SQAOKTYFAXEXAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.79074
• LogD (pH = 7.4): 4.795626
• Log P: 4.7956886
• 摩尔折射率: 132.487 cm^3
• 极化性: 50.411053 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6