1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 746662
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C17H25NO3S/c1-14-12-18(10-8-17(14,20)9-11-21-2)16(19)13-22-15-6-4-3-5-7-15/h3-7,14,20H,8-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: WZZYCRWNNQLYQM-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(phenylthio)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.142658
• LogD (pH = 7.4): 1.142658
• Log P: 1.142658
• 摩尔折射率: 90.6039 cm^3
• 极化性: 35.422523 Å^3
• 极化表面积: 49.77 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: 1.89
• LOG S: -3.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6