4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 758696
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-17-22-10-15-24(17)12-6-18-7-13-25(14-8-18)21(27)19-4-2-5-20(16-19)26-11-3-9-23-26/h2-5,9-11,15-16,18H,6-8,12-14H2,1H3
• InChIKey: JPRCLCSNOMAQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 4-[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): 1.2094556
• LogD (pH = 7.4): 1.9773481
• Log P: 2.2224257
• 摩尔折射率: 106.6007 cm^3
• 极化性: 40.491432 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: 0.94
• LOG S: -2.65
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5