4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(cyclohexylmethyl)piperidine-1-carboxamide

• ChemBase编号: 563917
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCC2CCCCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)NCC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(23-15-17-5-2-1-3-6-17)24-12-9-19(10-13-24)20-22-11-14-25(20)16-18-7-4-8-18/h11,14,17-19H,1-10,12-13,15-16H2,(H,23,26)
• InChIKey: GDZNAXKGDCGKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(cyclohexylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(cyclohexylmethyl)piperidine-1-carboxamide
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(cyclohexylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.291487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4642441
• LogD (pH = 7.4): 3.114079
• Log P: 3.1445966
• 摩尔折射率: 104.2091 cm^3
• 极化性: 40.365673 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5