N-methyl-2-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 597244
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: C(=O)(CN1CCCCC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CN1CCCCC1
• InChI: InChI=1S/C13H22N4O/c1-16(8-5-12-9-14-15-10-12)13(18)11-17-6-3-2-4-7-17/h9-10H,2-8,11H2,1H3,(H,14,15)
• InChIKey: FFQLGZJWOVUECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(piperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(1-piperidinyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9229841
• LogD (pH = 7.4): -0.16801062
• Log P: 0.47624674
• 摩尔折射率: 72.8853 cm^3
• 极化性: 27.557451 Å^3
• 极化表面积: 52.23 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: 1.05
• LOG S: -1.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5