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

• ChemBase编号: 657019
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-5-6-20-19(12-16)21(25)13-17(22-20)14-24-7-3-2-4-18(24)15-23-8-10-26-11-9-23/h5-6,12-13,18H,2-4,7-11,14-15H2,1H3,(H,22,25)
• InChIKey: VIKSNFALMASZFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.291352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6727776
• LogD (pH = 7.4): 2.430422
• Log P: 3.0739024
• 摩尔折射率: 103.9277 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: 2.85
• LOG S: -3.22
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4