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

• ChemBase编号: 772224
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CO)(CO)CCC1)c1sccc1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C22H26N2O2S/c1-16-5-6-17-11-18(12-24-8-3-7-22(13-24,14-25)15-26)21(23-19(17)10-16)20-4-2-9-27-20/h2,4-6,9-11,25-26H,3,7-8,12-15H2,1H3
• InChIKey: KSAJJMMSZREJLV-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-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3,3-piperidinediyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48324093
• LogD (pH = 7.4): 2.2172854
• Log P: 3.4277399
• 摩尔折射率: 109.7784 cm^3
• 极化性: 45.130135 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.23
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5