3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 771788
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)NCc1ccco1
• InChI: InChI=1S/C19H26N4O2/c24-19(21-12-17-7-3-11-25-17)23-9-2-6-16(14-23)18-20-8-10-22(18)13-15-4-1-5-15/h3,7-8,10-11,15-16H,1-2,4-6,9,12-14H2,(H,21,24)
• InChIKey: FTJZSDPDQRVQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-furylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.567455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3043102
• LogD (pH = 7.4): 1.9421579
• Log P: 1.9709405
• 摩尔折射率: 95.3136 cm^3
• 极化性: 36.515556 Å^3
• 极化表面积: 63.3 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.46
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5