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

• ChemBase编号: 666290
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-17-22-12-16-24(17)15-10-18-7-4-5-13-25(18)21(27)19-8-2-3-9-20(19)26-14-6-11-23-26/h2-3,6,8-9,11-12,14,16,18H,4-5,7,10,13,15H2,1H3
• InChIKey: ZOAQOCNYTLZUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[2-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[2-(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): 1.344215
• LogD (pH = 7.4): 2.1121964
• Log P: 2.3571413
• 摩尔折射率: 106.3503 cm^3
• 极化性: 40.576805 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: 1.66
• LOG S: -3.27
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5