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

• ChemBase编号: 837121
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)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)c1n[nH]cn1
• InChI: InChI=1S/C19H20N4O2S/c1-12-7-9-26-17(12)15-6-8-23(10-16(15)24)19(25)14-4-2-13(3-5-14)18-20-11-21-22-18/h2-5,7,9,11,15-16,24H,6,8,10H2,1H3,(H,20,21,22)/t15-,16-/m1/s1
• InChIKey: SLKNZXKHADESGC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9045916
• LogD (pH = 7.4): 2.9008162
• Log P: 2.9046834
• 摩尔折射率: 113.2588 cm^3
• 极化性: 38.47463 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3