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

• ChemBase编号: 520525
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C25H31FN2O3/c1-18-16-21(26)11-12-22(18)27-24(29)13-9-19-6-5-15-28(17-19)25(30)14-10-20-7-3-4-8-23(20)31-2/h3-4,7-8,11-12,16,19H,5-6,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: KEIUCXXTZJJNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4129605
• LogD (pH = 7.4): 4.4129605
• Log P: 4.412961
• 摩尔折射率: 121.0613 cm^3
• 极化性: 45.79587 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7