N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 756621
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C26H30N2O4/c1-17-13-22(31-3)8-9-23(17)27-25(29)11-6-19-5-4-12-28(16-19)26(30)20-7-10-24-21(15-20)14-18(2)32-24/h7-10,13-15,19H,4-6,11-12,16H2,1-3H3,(H,27,29)
• InChIKey: LIDZDESWRSUGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-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): 4.2042093
• LogD (pH = 7.4): 4.2042093
• Log P: 4.2042093
• 摩尔折射率: 126.1833 cm^3
• 极化性: 48.377163 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.27
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5