methyl (2R,4S)-4-hydroxy-1-[(2-methoxyquinolin-3-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 659878
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc2ccccc2nc1OC
• InChI: InChI=1S/C18H22N2O4/c1-23-17-13(9-12-5-3-4-6-15(12)19-17)11-20-8-7-14(21)10-16(20)18(22)24-2/h3-6,9,14,16,21H,7-8,10-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VNRAUXYHSSEGMY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(2-methoxyquinolin-3-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(2-methoxyquinolin-3-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(2-methoxyquinolin-3-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2607175
• LogD (pH = 7.4): 1.6547141
• Log P: 1.6629767
• 摩尔折射率: 89.622 cm^3
• 极化性: 36.369446 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.09
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5