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

• ChemBase编号: 401631
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2[nH]ccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H24N4O/c23-18(16-5-2-8-19-16)21-10-6-15(7-11-21)17-20-9-12-22(17)13-14-3-1-4-14/h2,5,8-9,12,14-15,19H,1,3-4,6-7,10-11,13H2
• InChIKey: QBWDHUDOAZWBNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.760786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3138902
• LogD (pH = 7.4): 1.9637247
• Log P: 1.9942423
• 摩尔折射率: 90.1975 cm^3
• 极化性: 34.158634 Å^3

Provided by Chembridge

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.96