N-[2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase编号: 332442
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: C(=O)(N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(c(c1)F)OC)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H29F3N2O3/c1-4-24(31)29(2)22(14-17-5-7-19(26)15-20(17)27)16-9-11-30(12-10-16)25(32)18-6-8-23(33-3)21(28)13-18/h5-8,13,15-16,22H,4,9-12,14H2,1-3H3
• InChIKey: YICBIEYVVZQZJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.029411
• LogD (pH = 7.4): 4.0294113
• Log P: 4.0294113
• 摩尔折射率: 120.2472 cm^3
• 极化性: 45.102406 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5