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

• ChemBase编号: 766955
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O2/c1-18(31)27-23-7-4-8-24-21(23)10-9-20(28-24)16-29-13-11-25(17-30,12-14-29)15-19-5-2-3-6-22(19)26/h2-10,30H,11-17H2,1H3,(H,27,31)
• InChIKey: VCPNYWVVLIIWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5202265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3906174
• LogD (pH = 7.4): 3.1349826
• Log P: 3.730558
• 摩尔折射率: 125.304 cm^3
• 极化性: 49.35648 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.88
• LOG S: -4.23
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6