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

• ChemBase编号: 546082
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C25H32N2O3/c1-19-6-5-8-22(18-19)26-24(28)12-10-20-14-16-27(17-15-20)25(29)13-11-21-7-3-4-9-23(21)30-2/h3-9,18,20H,10-17H2,1-2H3,(H,26,28)
• InChIKey: JHPJXBCBXGEPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.192305
• LogD (pH = 7.4): 4.192305
• Log P: 4.192305
• 摩尔折射率: 120.9219 cm^3
• 极化性: 46.139137 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: 3.48
• LOG S: -6.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7