(3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 584492
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-23-9-11-25(12-10-23)19-7-8-24(15-20(19)26)14-17-13-16-5-3-4-6-18(16)22-21(17)27-2/h3-6,13,19-20,26H,7-12,14-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: RZPSZUKBBMTYBB-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.982692
• LogD (pH = 7.4): 0.27014315
• Log P: 1.6927146
• 摩尔折射率: 107.897 cm^3
• 极化性: 43.48191 Å^3
• 极化表面积: 52.07 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.95
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 3