6-methyl-2-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 514437
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(nc(cc1O)CN1CC(CN3CCOCC3)CCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-4-5-20-19(11-16)21(25)12-18(22-20)15-24-6-2-3-17(14-24)13-23-7-9-26-10-8-23/h4-5,11-12,17H,2-3,6-10,13-15H2,1H3,(H,22,25)
• InChIKey: ZULGYPJZPLFTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.3435135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65045035
• LogD (pH = 7.4): 1.73859
• Log P: 2.6740882
• 摩尔折射率: 104.2667 cm^3
• 极化性: 41.877926 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.02
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4