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

• ChemBase编号: 781593
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1nc(cn1CC1CCN(C(=O)Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C16H22N4O2S/c21-7-3-15-11-20(18-17-15)10-13-1-5-19(6-2-13)16(22)9-14-4-8-23-12-14/h4,8,11-13,21H,1-3,5-7,9-10H2
• InChIKey: MLMYRCARITUQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 71.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9004438
• LogD (pH = 7.4): 0.90044785
• Log P: 0.9004479
• 摩尔折射率: 100.6795 cm^3
• 极化性: 33.914017 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6