1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 413134
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C17H26N2O2S/c1-18(2)9-14-8-15(12-20)11-19(10-14)17(21)13-22-16-6-4-3-5-7-16/h3-7,14-15,20H,8-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: VYANXRGLAYPAOL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(phenylthio)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.429907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4767761
• LogD (pH = 7.4): -1.1885552
• Log P: 0.9073364
• 摩尔折射率: 93.1365 cm^3
• 极化性: 36.255764 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6