2-(4-{[(7-chloro-4-methylquinolin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 459869
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: n1c(N(CC2CCN(CC2)CCO)C)cc(c2c1cc(cc2)Cl)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1cc(C)c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C19H26ClN3O/c1-14-11-19(21-18-12-16(20)3-4-17(14)18)22(2)13-15-5-7-23(8-6-15)9-10-24/h3-4,11-12,15,24H,5-10,13H2,1-2H3
• InChIKey: ZZDNECGZNHXTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(7-chloro-4-methylquinolin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(7-chloro-4-methylquinolin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[(7-chloro-4-methylquinolin-2-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19398442
• LogD (pH = 7.4): 2.1524143
• Log P: 3.7481728
• 摩尔折射率: 101.1288 cm^3
• 极化性: 39.701405 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.14
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5