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

• ChemBase编号: 474537
• 分子式: C26H31ClF2N2O2
• 平均质量: 476.9863464
• 单一同位素质量: 476.20421236
• SMILES: C(N(C(=O)CC)C)(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCc2c(Cl)cccc2)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccccc1Cl)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C26H31ClF2N2O2/c1-3-25(32)30(2)24(16-20-8-10-21(28)17-23(20)29)19-12-14-31(15-13-19)26(33)11-9-18-6-4-5-7-22(18)27/h4-8,10,17,19,24H,3,9,11-16H2,1-2H3
• InChIKey: XSFLCFHOJSDKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpropanamide
• IUPAC传统名: N-(1-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpropanamide
• 别名: N-[1-{1-[3-(2-chlorophenyl)propanoyl]-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): 5.0731587
• LogD (pH = 7.4): 5.073159
• Log P: 5.073159
• 摩尔折射率: 127.0248 cm^3
• 极化性: 48.61144 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7