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

• ChemBase编号: 529444
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H25N5O/c1-17-23-11-15-24(17)13-9-20-4-2-3-12-26(20)21(27)18-5-7-19(8-6-18)25-14-10-22-16-25/h5-8,10-11,14-16,20H,2-4,9,12-13H2,1H3
• InChIKey: CDSYGPWRJXZCPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5462792
• LogD (pH = 7.4): 1.7569942
• Log P: 2.0344872
• 摩尔折射率: 115.937 cm^3
• 极化性: 40.58007 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: 1.1
• LOG S: -2.79
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5