2-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 589583
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(ccs2)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-6-9-23-14(11)15(21)19-7-4-12(5-8-19)20-10-13(17-18-20)16(2,3)22/h6,9-10,12,22H,4-5,7-8H2,1-3H3
• InChIKey: WEMKQGPNYRQRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.86
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.11

JChem

• 摩尔折射率: 101.1432 cm^3
• 极化性: 33.790302 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8700591
• LogD (pH = 7.4): 1.8700597
• Log P: 1.87006