{2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 377348
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)nc2c(cc1CO)cccc2
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc2ccccc2cc1CO
• InChI: InChI=1S/C19H27N3O/c1-4-17-12-21(9-10-22(17)14(2)3)19-16(13-23)11-15-7-5-6-8-18(15)20-19/h5-8,11,14,17,23H,4,9-10,12-13H2,1-3H3
• InChIKey: XPPLWICUBLXTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: [2-(3-ethyl-4-isopropylpiperazin-1-yl)quinolin-3-yl]methanol
• 别名: [2-(3-ethyl-4-isopropyl-1-piperazinyl)-3-quinolinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.649309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6075861
• LogD (pH = 7.4): 2.3478892
• Log P: 3.625652
• 摩尔折射率: 95.6976 cm^3
• 极化性: 37.95441 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.02
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4