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

• ChemBase编号: 757156
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1C[C@@H]([C@H](CC1)O)O)c1sccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C20H22N2O2S/c1-13-4-5-14-10-15(11-22-7-6-17(23)18(24)12-22)20(21-16(14)9-13)19-3-2-8-25-19/h2-5,8-10,17-18,23-24H,6-7,11-12H2,1H3/t17-,18-/m0/s1
• InChIKey: UZGAAWKWIHFCIN-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32502574
• LogD (pH = 7.4): 2.0978148
• Log P: 3.0237072
• 摩尔折射率: 100.0387 cm^3
• 极化性: 41.43784 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: 2.34
• LOG S: -2.77
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3