N-(3-methylphenyl)-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide

• ChemBase编号: 338720
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-19-6-5-7-21(18-19)25-23(27)11-10-20-12-15-26(16-13-20)24(28)14-17-29-22-8-3-2-4-9-22/h2-9,18,20H,10-17H2,1H3,(H,25,27)
• InChIKey: JYGYVCOXQISIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-[1-(3-phenoxypropanoyl)piperidin-4-yl]propanamide
• 别名: N-(3-methylphenyl)-3-[1-(3-phenoxypropanoyl)-4-piperidinyl]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): 3.824984
• LogD (pH = 7.4): 3.824984
• Log P: 3.824984
• 摩尔折射率: 115.7973 cm^3
• 极化性: 44.298805 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: 3.93
• LOG S: -5.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8