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

• ChemBase编号: 383855
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC(O)(CO)CCC1)N1CCOCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c24-15-20(25)6-3-7-22(14-20)13-17-12-16-4-1-2-5-18(16)21-19(17)23-8-10-26-11-9-23/h1-2,4-5,12,24-25H,3,6-11,13-15H2
• InChIKey: PTPWLAUOPIHHGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9994426
• LogD (pH = 7.4): 0.7784059
• Log P: 1.5654274
• 摩尔折射率: 102.024 cm^3
• 极化性: 40.329185 Å^3
• 极化表面积: 69.06 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: 2
• Log P: -0.86
• LOG S: -0.06
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 4