4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazole-4-carbonyl)piperidine

• ChemBase编号: 385612
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(C(=O)c2nc[nH]c2)CC1
• Canonical SMILES: O=C(c1nc[nH]c1)N1CCC(CC1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C18H26N6O/c25-18(17-11-19-13-20-17)23-8-6-16(7-9-23)24-12-15(21-22-24)10-14-4-2-1-3-5-14/h11-14,16H,1-10H2,(H,19,20)
• InChIKey: YMBILWOKHVVHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]-1-(1H-imidazole-4-carbonyl)piperidine
• 别名: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.882924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8221729
• LogD (pH = 7.4): 1.8287345
• Log P: 1.8289591
• 摩尔折射率: 106.6628 cm^3
• 极化性: 36.097607 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.66
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4