N4-[2-(1H-imidazol-4-yl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 456185
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C(=O)(N1CCC(C(=O)NCCc2nc[nH]c2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)NCCc1nc[nH]c1)C
• InChI: InChI=1S/C14H23N5O2/c1-18(2)14(21)19-7-4-11(5-8-19)13(20)16-6-3-12-9-15-10-17-12/h9-11H,3-8H2,1-2H3,(H,15,17)(H,16,20)
• InChIKey: AUFDHAWKPJKIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1H-imidazol-4-yl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[2-(1H-imidazol-4-yl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[2-(1H-imidazol-4-yl)ethyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.100663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.843898
• LogD (pH = 7.4): -1.1068246
• Log P: -1.0547978
• 摩尔折射率: 79.5748 cm^3
• 极化性: 30.2665 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.79
• LOG S: -1.98
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4