N-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpropanamide

• ChemBase编号: 353680
• 分子式: C24H27ClF2N2O2
• 平均质量: 448.9331864
• 单一同位素质量: 448.17291223
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)Cl)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C24H27ClF2N2O2/c1-3-23(30)28(2)22(14-17-7-8-20(26)15-21(17)27)16-9-11-29(12-10-16)24(31)18-5-4-6-19(25)13-18/h4-8,13,15-16,22H,3,9-12,14H2,1-2H3
• InChIKey: HAZOSIPRTMUROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.648425
• LogD (pH = 7.4): 4.648425
• Log P: 4.648425
• 摩尔折射率: 118.3724 cm^3
• 极化性: 44.737995 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5