2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 514040
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C19H22N6O/c26-19(16-6-4-15(5-7-16)18-21-13-22-23-18)25-10-2-1-3-17(25)8-11-24-12-9-20-14-24/h4-7,9,12-14,17H,1-3,8,10-11H2,(H,21,22,23)
• InChIKey: OFYMBVVYXDRSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.441025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.334841
• LogD (pH = 7.4): 1.9055818
• Log P: 1.9854957
• 摩尔折射率: 111.8205 cm^3
• 极化性: 37.93082 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5