N-(2-ethylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 514638
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(CC)cccc2)CC1)Cc1ccncc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-2-19-5-3-4-6-21(19)26-23(29)27-14-9-20(10-15-27)22-25-13-16-28(22)17-18-7-11-24-12-8-18/h3-8,11-13,16,20H,2,9-10,14-15,17H2,1H3,(H,26,29)
• InChIKey: PQAXEZCMZSCECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethylphenyl)-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(2-ethylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.536771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.357848
• LogD (pH = 7.4): 3.2542388
• Log P: 3.2875264
• 摩尔折射率: 115.5774 cm^3
• 极化性: 43.448906 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.33
• LOG S: -2.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5