[(3R,5S)-5-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 402925
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n1c(c(CN2C[C@H](C[C@H](C2)CO)CO)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: OC[C@@H]1CN(C[C@@H](C1)CO)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C22H26N2O2S/c1-15-4-5-18-9-19(12-24-10-16(13-25)8-17(11-24)14-26)22(23-20(18)7-15)21-3-2-6-27-21/h2-7,9,16-17,25-26H,8,10-14H2,1H3/t16-,17+
• InChIKey: CENKOPFAOKVPNH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-5-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-5-(hydroxymethyl)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: ((3R*,5S*)-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3,5-piperidinediyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.129813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03148598
• LogD (pH = 7.4): 1.545918
• Log P: 3.1860104
• 摩尔折射率: 109.9623 cm^3
• 极化性: 45.130135 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.94
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5