N-(4-cyclohexylphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 606788
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c28-21(24-20-8-6-19(7-9-20)18-4-2-1-3-5-18)26-13-10-25(11-14-26)12-15-27-17-22-16-23-27/h6-9,16-18H,1-5,10-15H2,(H,24,28)
• InChIKey: CYVGOSFZOPZDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyclohexylphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-cyclohexylphenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(4-cyclohexylphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6927595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7864641
• LogD (pH = 7.4): 2.778035
• Log P: 2.829933
• 摩尔折射率: 123.7993 cm^3
• 极化性: 42.031307 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.55
• LOG S: -4.17
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5