4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 622619
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc[nH]2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H23N5O/c23-17(15-18-6-7-19-15)21-9-4-14(5-10-21)16-20-8-11-22(16)12-13-2-1-3-13/h6-8,11,13-14H,1-5,9-10,12H2,(H,18,19)
• InChIKey: UXDAVFWCUAUBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.825445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57077247
• LogD (pH = 7.4): 1.2213182
• Log P: 1.253432
• 摩尔折射率: 87.9932 cm^3
• 极化性: 33.284832 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4