1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 435208
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3n(cnn3)C)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C16H22N4O2S/c1-11-6-8-23-16(11)12-5-7-20(9-13(12)21)15(22)4-3-14-18-17-10-19(14)2/h6,8,10,12-13,21H,3-5,7,9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: TYDOGRDBQUSMCY-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4067053
• LogD (pH = 7.4): 0.40687704
• Log P: 0.40687928
• 摩尔折射率: 91.1317 cm^3
• 极化性: 33.912785 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.5
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4