1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 507739
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1nc(cn1CC1CN(C(=O)Cc2sccc2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C15H20N4O2S/c20-11-13-10-19(17-16-13)9-12-3-1-5-18(8-12)15(21)7-14-4-2-6-22-14/h2,4,6,10,12,20H,1,3,5,7-9,11H2
• InChIKey: BTYVKFKYKBKEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: (1-{[1-(2-thienylacetyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83743024
• LogD (pH = 7.4): 0.83743113
• Log P: 0.8374313
• 摩尔折射率: 95.6654 cm^3
• 极化性: 32.231987 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5