N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 531126
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(c[nH]1)C)C(=O)NCC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CNC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C13H22N4O/c1-3-17-6-4-11(5-7-17)9-15-13(18)12-14-8-10(2)16-12/h8,11H,3-7,9H2,1-2H3,(H,14,16)(H,15,18)
• InChIKey: ZOFLRCASFRWJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[(1-ethylpiperidin-4-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.289964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0727723
• LogD (pH = 7.4): -1.700622
• Log P: 0.16546114
• 摩尔折射率: 72.0743 cm^3
• 极化性: 27.286253 Å^3
• 极化表面积: 61.02 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: 1.22
• LOG S: -2.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4