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

• ChemBase编号: 543523
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-23-9-11-24(12-10-23)18-7-8-25(14-19(18)26)21(27)16-13-20(28-2)22-17-6-4-3-5-15(16)17/h3-6,13,18-19,26H,7-12,14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MBTHKXPNZLHQCS-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6524396
• LogD (pH = 7.4): 0.12082722
• Log P: 1.0493102
• 摩尔折射率: 108.2261 cm^3
• 极化性: 42.92891 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.71
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2