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

• ChemBase编号: 469550
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-19-17-22(32-2)11-12-23(19)27-25(30)14-10-20-7-6-16-28(18-20)26(31)15-13-24(29)21-8-4-3-5-9-21/h3-5,8-9,11-12,17,20H,6-7,10,13-16,18H2,1-2H3,(H,27,30)
• InChIKey: JIAOJLAZNVNBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.570452
• LogD (pH = 7.4): 3.5704522
• Log P: 3.5704522
• 摩尔折射率: 126.2324 cm^3
• 极化性: 48.032078 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.44
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8