(3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 337453
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12c(N3C[C@H]([C@H](N4CCN(CC4)C)CC3)O)ccnc1c(cc(c2)C)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C21H30N4O/c1-15-12-16(2)21-17(13-15)18(4-6-22-21)25-7-5-19(20(26)14-25)24-10-8-23(3)9-11-24/h4,6,12-13,19-20,26H,5,7-11,14H2,1-3H3/t19-,20-/m1/s1
• InChIKey: HILRLVLUPQZAIR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6,8-dimethylquinolin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(6,8-dimethyl-4-quinolinyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.209832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7461189
• LogD (pH = 7.4): 0.5762438
• Log P: 2.449418
• 摩尔折射率: 107.0886 cm^3
• 极化性: 42.27114 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: 1.57
• LOG S: -2.12
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2