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

• ChemBase编号: 681755
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cc2cscc2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cc1cscc1
• InChI: InChI=1S/C16H22N4O2S/c1-12(21)15-10-20(18-17-15)9-13-2-5-19(6-3-13)16(22)8-14-4-7-23-11-14/h4,7,10-13,21H,2-3,5-6,8-9H2,1H3
• InChIKey: VYMISNPGHVRGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2321985
• LogD (pH = 7.4): 1.2321992
• Log P: 1.2321994
• 摩尔折射率: 100.474 cm^3
• 极化性: 33.98423 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: 1.4
• LOG S: -2.84
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5