N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 341944
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(n(nc1)C)C)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C13H22N4O/c1-10-12(7-14-16(10)3)8-17-6-4-5-13(9-17)15-11(2)18/h7,13H,4-6,8-9H2,1-3H3,(H,15,18)
• InChIKey: ONQHMXWGRPZEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}acetamide
• 别名: N-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.68175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1503315
• LogD (pH = 7.4): -0.44542336
• Log P: 0.029491294
• 摩尔折射率: 83.2586 cm^3
• 极化性: 27.397795 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3