N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 446397
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O/c1-17-6-3-11(4-7-17)8-13(18)15-5-2-12-9-14-10-16-12/h9-11H,2-8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: DHYDQCYGIRRKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.101207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.071819
• LogD (pH = 7.4): -1.6532135
• Log P: -0.20689723
• 摩尔折射率: 71.4086 cm^3
• 极化性: 27.564108 Å^3
• 极化表面积: 61.02 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: 2
• Log P: -0.39
• LOG S: -2.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5