(3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 608369
• 分子式: C18H23NO2S2
• 平均质量: 349.51072
• 单一同位素质量: 349.11702098
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H23NO2S2/c1-4-13-12(3)23-10-15(13)18(21)19-7-5-14(16(20)9-19)17-11(2)6-8-22-17/h6,8,10,14,16,20H,4-5,7,9H2,1-3H3/t14-,16-/m1/s1
• InChIKey: PWHLAXWLLBFWDC-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

Provided by Chembridge

• LOG S: -4.86
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.65

JChem

• 摩尔折射率: 96.7905 cm^3
• 极化性: 36.309704 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.361693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.356073
• LogD (pH = 7.4): 4.356073
• Log P: 4.3560734