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

• ChemBase编号: 622330
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C24H26N4O2/c29-23(9-5-15-28-18-25-17-26-28)27-14-4-8-22(16-27)24(30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-3,6-7,10-13,17-18,22H,4-5,8-9,14-16H2
• InChIKey: MVWGVZCCNUWZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-biphenylyl{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.38741
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9888902
• LogD (pH = 7.4): 2.9891324
• Log P: 2.9891355
• 摩尔折射率: 128.4713 cm^3
• 极化性: 45.74993 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.33
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7