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

• ChemBase编号: 412110
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1nc(cn1CC1CCN(C(=O)CCc2sccc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C16H22N4O2S/c21-12-14-11-20(18-17-14)10-13-5-7-19(8-6-13)16(22)4-3-15-2-1-9-23-15/h1-2,9,11,13,21H,3-8,10,12H2
• InChIKey: PAXBERLRZTZIHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.240442
• LogD (pH = 7.4): 1.2404431
• Log P: 1.2404432
• 摩尔折射率: 100.5192 cm^3
• 极化性: 33.986774 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.48
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6