(3R,4S)-3,4-dimethyl-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)piperidin-4-ol

• ChemBase编号: 638343
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccc(cc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ccc(cc1)SCc1ccc(o1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H25NO3S/c1-14-4-7-17(8-5-14)25-13-16-6-9-18(24-16)19(22)21-11-10-20(3,23)15(2)12-21/h4-9,15,23H,10-13H2,1-3H3/t15-,20+/m1/s1
• InChIKey: RNORYSXSFBXSLQ-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-(5-{[(4-methylphenyl)thio]methyl}-2-furoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.935872
• LogD (pH = 7.4): 2.935872
• Log P: 2.935872
• 摩尔折射率: 102.593 cm^3
• 极化性: 39.055523 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4