N-butyl-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 659193
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCCCC)CC1)CC1CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H28N4O/c1-2-3-8-19-17(22)20-10-6-15(7-11-20)16-18-9-12-21(16)13-14-4-5-14/h9,12,14-15H,2-8,10-11,13H2,1H3,(H,19,22)
• InChIKey: JJNRWXVDVSFVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2292913
• LogD (pH = 7.4): 1.8791261
• Log P: 1.9096435
• 摩尔折射率: 87.7367 cm^3
• 极化性: 33.72992 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6