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

• ChemBase编号: 347963
• 分子式: C25H26ClF3N2O2
• 平均质量: 478.9343496
• 单一同位素质量: 478.16349042
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C25H26ClF3N2O2/c1-30(24(32)16-2-3-16)23(12-17-4-5-19(28)14-22(17)29)15-8-10-31(11-9-15)25(33)20-7-6-18(27)13-21(20)26/h4-7,13-16,23H,2-3,8-12H2,1H3
• InChIKey: HBFCBCFADBCCLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.870387
• LogD (pH = 7.4): 4.8703876
• Log P: 4.8703876
• 摩尔折射率: 121.3611 cm^3
• 极化性: 45.62221 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: 3.76
• LOG S: -6.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6