N-(2-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 464497
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(n1)cccc2NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-20(31)27-24-8-5-9-25-23(24)11-10-22(28-25)18-29-16-14-26(19-30,15-17-29)13-12-21-6-3-2-4-7-21/h2-11,30H,12-19H2,1H3,(H,27,31)
• InChIKey: SIVCIAMYLLLZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.520499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1452973
• LogD (pH = 7.4): 2.904137
• Log P: 3.5710819
• 摩尔折射率: 125.1002 cm^3
• 极化性: 49.376995 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.7
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7