3-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 553914
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(O)(CO)CCC1)c1sccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C21H24N2O2S/c1-15-5-6-16-11-17(12-23-8-3-7-21(25,13-23)14-24)20(22-18(16)10-15)19-4-2-9-26-19/h2,4-6,9-11,24-25H,3,7-8,12-14H2,1H3
• InChIKey: OULMRGPQIROQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-piperidinol

理论计算性质

JChem

• LogD (pH = 7.4): 2.0953453
• Log P: 3.4050715
• 摩尔折射率: 104.9027 cm^3
• 极化性: 43.28395 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.575244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38696104

Provided by Chembridge

• Log P: 2.68
• LOG S: -3.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2