N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 856890
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCc2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-19-17-22(30-2)12-13-23(19)26-24(28)14-10-21-9-6-16-27(18-21)25(29)15-11-20-7-4-3-5-8-20/h3-5,7-8,12-13,17,21H,6,9-11,14-16,18H2,1-2H3,(H,26,28)
• InChIKey: MIYSEFOSPCFLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropanoyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-phenylpropanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2702584
• LogD (pH = 7.4): 4.270259
• Log P: 4.270259
• 摩尔折射率: 120.8449 cm^3
• 极化性: 46.139393 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: 2.99
• LOG S: -5.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7