1-cyclohexanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 674779
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C20H30N6O/c1-2-26-18(14-24-13-10-21-15-24)22-23-19(26)16-8-11-25(12-9-16)20(27)17-6-4-3-5-7-17/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: IRJIYEACIODSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylcarbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8022721
• LogD (pH = 7.4): 1.2670317
• Log P: 1.3277409
• 摩尔折射率: 106.3058 cm^3
• 极化性: 39.89558 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: 1.95
• LOG S: -3.57
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5