3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 382813
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H32N2O5/c1-17-14-19(30-2)8-10-22(17)26-24(28)12-7-18-6-5-13-27(16-18)25(29)21-15-20(31-3)9-11-23(21)32-4/h8-11,14-15,18H,5-7,12-13,16H2,1-4H3,(H,26,28)
• InChIKey: HPUVDXYJAFAOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5301821
• LogD (pH = 7.4): 3.5301824
• Log P: 3.5301824
• 摩尔折射率: 125.1189 cm^3
• 极化性: 47.283894 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.23
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5