N-(2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 325720
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(n2)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H27N3O2/c1-19(32)29-26-12-5-13-27-25(26)15-14-22(30-27)18-31-16-6-9-21(17-31)28(33)24-11-4-8-20-7-2-3-10-23(20)24/h2-5,7-8,10-15,21H,6,9,16-18H2,1H3,(H,29,32)
• InChIKey: GLEBXLIPGUDYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(1-naphthoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.531173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3683197
• LogD (pH = 7.4): 4.0075355
• Log P: 4.3642135
• 摩尔折射率: 131.358 cm^3
• 极化性: 52.772655 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5