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

• ChemBase编号: 604293
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H28N2O4/c1-15-14-24(10-9-22(15,26)16-7-11-28-12-8-16)21(25)18-13-20(27-2)23-19-6-4-3-5-17(18)19/h3-6,13,15-16,26H,7-12,14H2,1-2H3/t15-,22+/m1/s1
• InChIKey: YXUICYLIVYLWLO-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-methoxyquinoline-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-methoxyquinoline-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-methoxyquinolin-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.00861
• LogD (pH = 7.4): 2.0086176
• Log P: 2.0086179
• 摩尔折射率: 106.9516 cm^3
• 极化性: 42.408268 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.83
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3