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

• ChemBase编号: 825203
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1C[C@@H]([C@H](CC1)O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c(cc1CN1CC[C@@H]([C@H](C1)O)O)cccc2C
• InChI: InChI=1S/C22H23ClN2O2/c1-14-4-2-5-15-10-17(12-25-9-8-19(26)20(27)13-25)22(24-21(14)15)16-6-3-7-18(23)11-16/h2-7,10-11,19-20,26-27H,8-9,12-13H2,1H3/t19-,20-/m0/s1
• InChIKey: URWSPAJXHMOKGR-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9736039
• LogD (pH = 7.4): 2.7245278
• Log P: 3.8506038
• 摩尔折射率: 107.9536 cm^3
• 极化性: 44.64299 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: 3.08
• LOG S: -3.61
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3