2-(1-{[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 492908
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1nc(cn1CC1CN(C(=O)c2sc(cc2)CC)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(s1)CC
• InChI: InChI=1S/C17H24N4O2S/c1-2-15-5-6-16(24-15)17(23)20-8-3-4-13(10-20)11-21-12-14(7-9-22)18-19-21/h5-6,12-13,22H,2-4,7-11H2,1H3
• InChIKey: NLOJIKXYLJUISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(5-ethylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(5-ethyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.184704
• LogD (pH = 7.4): 2.184708
• Log P: 2.184708
• 摩尔折射率: 105.8937 cm^3
• 极化性: 35.555573 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: 1.05
• LOG S: -2.64
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6