(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 747912
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ccc(n3ncnc3)cc2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H22N4OS/c1-14-7-9-25-19(14)17-6-8-22(11-18(17)24)10-15-2-4-16(5-3-15)23-13-20-12-21-23/h2-5,7,9,12-13,17-18,24H,6,8,10-11H2,1H3/t17-,18-/m1/s1
• InChIKey: XSPSVOBIYJRTSE-QZTJIDSGSA-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-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07135069
• LogD (pH = 7.4): 1.8058776
• Log P: 3.0144835
• 摩尔折射率: 102.1929 cm^3
• 极化性: 38.903564 Å^3
• 极化表面积: 54.18 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: 3.12
• LOG S: -3.44
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4