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

• ChemBase编号: 353563
• 分子式: C24H26ClF3N2O2
• 平均质量: 466.9236496
• 单一同位素质量: 466.16349042
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C24H26ClF3N2O2/c1-3-23(31)29(2)22(13-16-4-6-18(26)14-21(16)28)15-8-10-30(11-9-15)24(32)17-5-7-20(27)19(25)12-17/h4-7,12,14-15,22H,3,8-11,13H2,1-2H3
• InChIKey: FOQZPQVPIZSMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpropanamide
• IUPAC传统名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylpropanamide
• 别名: N-[1-[1-(3-chloro-4-fluorobenzoyl)-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): 4.7911267
• LogD (pH = 7.4): 4.791127
• Log P: 4.791127
• 摩尔折射率: 118.5888 cm^3
• 极化性: 44.51262 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: 3.94
• LOG S: -6.45
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5