4-[(1-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 832028
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: n1nc(cn1CC1CN(C(=O)c2sccc2)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H24N6O2S/c25-17-13-22(7-5-19-17)11-15-12-24(21-20-15)10-14-3-1-6-23(9-14)18(26)16-4-2-8-27-16/h2,4,8,12,14H,1,3,5-7,9-11,13H2,(H,19,25)
• InChIKey: BKLZRPQJRJIFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-[(1-{[1-(2-thienylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.612289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25984892
• LogD (pH = 7.4): 0.28882155
• Log P: 0.28920427
• 摩尔折射率: 114.1753 cm^3
• 极化性: 38.963707 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.12
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5