N-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 479170
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H28N2O3/c1-18(29)27-24-10-5-19(6-11-24)16-28-13-3-4-23(17-28)26(30)22-8-7-21-15-25(31-2)12-9-20(21)14-22/h5-12,14-15,23H,3-4,13,16-17H2,1-2H3,(H,27,29)
• InChIKey: LOGCHIWVYLDAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.351364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2881625
• LogD (pH = 7.4): 3.0616682
• Log P: 3.9674156
• 摩尔折射率: 124.4221 cm^3
• 极化性: 48.595524 Å^3
• 极化表面积: 58.64 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: 4.47
• LOG S: -4.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5