(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 490747
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-21-10-12-22(13-11-21)17-8-9-23(14-18(17)24)19-7-6-15-4-2-3-5-16(15)20-19/h2-7,17-18,24H,8-14H2,1H3/t17-,18-/m1/s1
• InChIKey: HVXBTOCRIPZAFS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-2-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0950214
• LogD (pH = 7.4): 1.0024536
• Log P: 2.0170329
• 摩尔折射率: 97.3197 cm^3
• 极化性: 38.741287 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -0.2
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2