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

• ChemBase编号: 686402
• 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)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-16-22-12-15-25(16)14-9-17-6-4-5-13-26(17)21(27)19-8-3-2-7-18(19)20-23-10-11-24-20/h2-3,7-8,10-12,15,17H,4-6,9,13-14H2,1H3,(H,23,24)
• InChIKey: XTJJDOJMLSBLAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.354311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59918433
• LogD (pH = 7.4): 1.9137431
• Log P: 2.177623
• 摩尔折射率: 116.045 cm^3
• 极化性: 40.578197 Å^3
• 极化表面积: 66.81 Å^2