(3S,4S)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 703567
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1C[C@@H]([C@H](CC1)O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C23H26N2O3/c1-15-4-3-5-17-12-18(13-25-11-10-20(26)21(27)14-25)23(24-22(15)17)16-6-8-19(28-2)9-7-16/h3-9,12,20-21,26-27H,10-11,13-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: FANXUOOVSBRKAH-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3,4-piperidinediol

理论计算性质

JChem

• Acid pKa: 13.659179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19541599
• LogD (pH = 7.4): 1.9429299
• Log P: 3.088888
• 摩尔折射率: 109.612 cm^3
• 极化性: 45.31933 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.94
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4