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

• ChemBase编号: 586778
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C25H31FN2O2/c1-18-6-3-4-8-21(18)10-14-25(30)28-15-5-7-20(17-28)9-13-24(29)27-23-12-11-22(26)16-19(23)2/h3-4,6,8,11-12,16,20H,5,7,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: MQGICBWQUNYWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-methylphenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-methylphenyl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-methylphenyl)propanoyl]-3-piperidinyl}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): 5.084053
• LogD (pH = 7.4): 5.0840535
• Log P: 5.0840535
• 摩尔折射率: 119.6393 cm^3
• 极化性: 45.034645 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: 3.76
• LOG S: -6.65
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7