N-{[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 408854
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)N2CCC(CNC(=O)C)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C14H22N4O2/c1-3-13-12(9-16-17-13)14(20)18-6-4-11(5-7-18)8-15-10(2)19/h9,11H,3-8H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: QMGUCVNFSDVREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Log P: -0.1020466
• 摩尔折射率: 77.4792 cm^3
• 极化性: 28.827572 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.533291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10220486
• LogD (pH = 7.4): -0.1020803

Provided by Chembridge

• Log P: -0.56
• LOG S: -2.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2