1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 444722
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C[C@H]([C@](CC1)(O)C)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H24N2O2S/c1-13-10-20(9-8-18(13,2)22)17(21)12-23-16-11-19(3)15-7-5-4-6-14(15)16/h4-7,11,13,22H,8-10,12H2,1-3H3/t13-,18+/m1/s1
• InChIKey: KEDUWCCFOCWXQN-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[(1-methyl-1H-indol-3-yl)thio]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8089198
• LogD (pH = 7.4): 1.8089198
• Log P: 1.8089198
• 摩尔折射率: 95.4268 cm^3
• 极化性: 38.023037 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3