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

• ChemBase编号: 454497
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(nnc1)CC1CCN(Cc2cc(sc2)C(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-16(26)20-11-18(14-27-20)13-24-9-7-17(8-10-24)12-21-23-22-15-25(21)19-5-3-2-4-6-19/h2-6,11,14-15,17H,7-10,12-13H2,1H3
• InChIKey: ZYRCYESVRJNMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90184015
• LogD (pH = 7.4): 2.4824445
• Log P: 2.7692528
• 摩尔折射率: 120.87 cm^3
• 极化性: 42.136925 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.83
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6