(3S,4R)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 687868
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: N1(C(=O)c2sc(c3ncc[nH]3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N3O2S2/c1-11-5-9-24-16(11)12-4-8-21(10-13(12)22)18(23)15-3-2-14(25-15)17-19-6-7-20-17/h2-3,5-7,9,12-13,22H,4,8,10H2,1H3,(H,19,20)/t12-,13-/m1/s1
• InChIKey: JSFVEROKJQHUCU-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.478193
• LogD (pH = 7.4): 2.7814193
• Log P: 2.787668
• 摩尔折射率: 109.7166 cm^3
• 极化性: 38.062847 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3