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

• ChemBase编号: 521279
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c2cc(C(=O)N3CCC(CCn4c(ncc4)C)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-16-21-8-12-24(16)9-5-17-6-10-25(11-7-17)20(27)18-3-2-4-19(13-18)26-14-22-23-15-26/h2-4,8,12-15,17H,5-7,9-11H2,1H3
• InChIKey: VWJDLVXBTGZBLW-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-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.073728696
• LogD (pH = 7.4): 0.6942414
• Log P: 0.93932
• 摩尔折射率: 116.4036 cm^3
• 极化性: 39.620033 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5