(3S,4R)-4-(3-methylthiophen-2-yl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 425770
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-7-9-26-18(13)16-6-8-22(10-17(16)24)19(25)14-2-4-15(5-3-14)23-11-20-21-12-23/h2-5,7,9,11-12,16-17,24H,6,8,10H2,1H3/t16-,17-/m1/s1
• InChIKey: HBAFEQOWJHECLC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7743572
• LogD (pH = 7.4): 1.7744914
• Log P: 1.7744932
• 摩尔折射率: 113.1508 cm^3
• 极化性: 38.479527 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3