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

• ChemBase编号: 509765
• 分子式: C29H37F2N3O2
• 平均质量: 497.6197864
• 单一同位素质量: 497.28538388
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCC2CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C29H37F2N3O2/c1-33(29(36)24-8-5-15-32-20-24)27(18-23-10-11-25(30)19-26(23)31)22-13-16-34(17-14-22)28(35)12-9-21-6-3-2-4-7-21/h5,8,10-11,15,19-22,27H,2-4,6-7,9,12-14,16-18H2,1H3
• InChIKey: SUXGYYNPMQPPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8679004
• LogD (pH = 7.4): 4.8727818
• Log P: 4.8728447
• 摩尔折射率: 137.1621 cm^3
• 极化性: 52.246613 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 4.12
• LOG S: -5.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8