{1-[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 324602
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(nc2c(c(c1)C)cc(cc2)CC)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C23H33N3O/c1-3-18-6-7-22-21(14-18)17(2)13-23(24-22)25-11-8-20(9-12-25)26-10-4-5-19(15-26)16-27/h6-7,13-14,19-20,27H,3-5,8-12,15-16H2,1-2H3
• InChIKey: XOIORGKSMPLWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [1'-(6-ethyl-4-methylquinolin-2-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2011126
• LogD (pH = 7.4): 1.948157
• Log P: 4.1518364
• 摩尔折射率: 113.2994 cm^3
• 极化性: 44.44126 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.26
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4