2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 497503
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-17-22-11-15-24(17)14-9-19-7-2-3-12-25(19)21(27)18-6-4-8-20(16-18)26-13-5-10-23-26/h4-6,8,10-11,13,15-16,19H,2-3,7,9,12,14H2,1H3
• InChIKey: SSQGTKRVGFKHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3442141
• LogD (pH = 7.4): 2.1121964
• Log P: 2.3571413
• 摩尔折射率: 106.3503 cm^3
• 极化性: 40.571846 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5