3-(hydroxymethyl)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-ol

• ChemBase编号: 772521
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C17H22N2O3/c1-12-4-2-5-13-8-14(9-20)16(18-15(12)13)19-7-3-6-17(22,10-19)11-21/h2,4-5,8,20-22H,3,6-7,9-11H2,1H3
• InChIKey: IJCZFQOTVQWHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[3-(hydroxymethyl)-8-methyl-2-quinolinyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• Log P: -0.95
• LOG S: -0.59
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 86.2639 cm^3
• 极化性: 33.852818 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.530186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3380675
• LogD (pH = 7.4): 1.5843085
• Log P: 1.5886027