1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 661631
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: N1(C(=O)CSc2c(C)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C18H27NO3S/c1-14-7-5-6-8-15(14)23-11-16(20)19-10-9-18(21,13-22-4)17(2,3)12-19/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1
• InChIKey: IHADFZUXHYBFLF-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0884712
• LogD (pH = 7.4): 2.088471
• Log P: 2.0884712
• 摩尔折射率: 95.1226 cm^3
• 极化性: 37.18634 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.12
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5