(4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 381857
• 分子式: C16H25NO3S2
• 平均质量: 343.5046
• 单一同位素质量: 343.12758567
• SMILES: N1(C(=O)c2sc(cc2)SCC)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C16H25NO3S2/c1-5-21-13-7-6-12(22-13)14(18)17-9-8-16(19,11-20-4)15(2,3)10-17/h6-7,19H,5,8-11H2,1-4H3/t16-/m1/s1
• InChIKey: WHWGOBDKXJDHFK-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3978906
• LogD (pH = 7.4): 2.3978903
• Log P: 2.3978906
• 摩尔折射率: 91.953 cm^3
• 极化性: 35.76268 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: 2.72
• LOG S: -4.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5