(3S,4S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 551479
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1C[C@@H]([C@H](CC1)O)O)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H26N2O2/c1-15-4-3-5-18(10-15)23-19(13-25-9-8-21(26)22(27)14-25)12-17-7-6-16(2)11-20(17)24-23/h3-7,10-12,21-22,26-27H,8-9,13-14H2,1-2H3/t21-,22-/m0/s1
• InChIKey: YPZOUEHKMPDJGO-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3,4-piperidinediol

理论计算性质

JChem

• Acid pKa: 13.65919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7945565
• LogD (pH = 7.4): 2.5225496
• Log P: 3.7599807
• 摩尔折射率: 108.19 cm^3
• 极化性: 44.614212 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3