1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 598272
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C22H22N4O2/c27-21(14-26-16-23-15-24-26)25-12-4-7-20(13-25)22(28)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,20H,4,7,12-14H2
• InChIKey: WOYXNAZQBCOXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 4-biphenylyl[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.386642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4632568
• LogD (pH = 7.4): 2.463459
• Log P: 2.4634616
• 摩尔折射率: 119.0169 cm^3
• 极化性: 42.061153 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.46
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5