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

• ChemBase编号: 352184
• 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)ccc1CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H28ClN3O2/c1-18(31)27-23-7-3-8-24-22(23)10-9-21(28-24)15-29-12-4-11-25(16-29,17-30)14-19-5-2-6-20(26)13-19/h2-3,5-10,13,30H,4,11-12,14-17H2,1H3,(H,27,31)
• InChIKey: KCPQQZLNIACTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4801606
• LogD (pH = 7.4): 3.236126
• Log P: 3.8864655
• 摩尔折射率: 125.15 cm^3
• 极化性: 49.35593 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: -4.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6