3-{1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 432583
• 分子式: C24H28ClFN2O2
• 平均质量: 430.9427232
• 单一同位素质量: 430.18233405
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClFN2O2/c1-17-14-21(26)9-10-22(17)27-23(29)11-7-19-5-3-13-28(16-19)24(30)12-8-18-4-2-6-20(25)15-18/h2,4,6,9-10,14-15,19H,3,5,7-8,11-13,16H2,1H3,(H,27,29)
• InChIKey: FFEYUTZXCFUFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(3-chlorophenyl)propanoyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1746764
• LogD (pH = 7.4): 5.174677
• Log P: 5.174677
• 摩尔折射率: 119.4029 cm^3
• 极化性: 45.15107 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7