1-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 786625
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1nc(cn1CC1CN(C(=O)C(=O)c2ccccc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)17-14-24(22-21-17)13-15-8-7-11-23(12-15)19(26)18(25)16-9-5-4-6-10-16/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3
• InChIKey: ZPKCOPARYXISCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4208243
• LogD (pH = 7.4): 3.4208276
• Log P: 3.4208279
• 摩尔折射率: 111.6658 cm^3
• 极化性: 38.404545 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5