N-(3-cyano-4-ethoxyphenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 448764
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O2/c1-2-25-17-6-5-15(10-14(17)11-19)21-18(24)23-9-3-4-13(12-23)16-7-8-20-22-16/h5-8,10,13H,2-4,9,12H2,1H3,(H,20,22)(H,21,24)
• InChIKey: DBKULWVFCNKAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.566009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2410722
• LogD (pH = 7.4): 2.241158
• Log P: 2.2411594
• 摩尔折射率: 96.2456 cm^3
• 极化性: 35.58867 Å^3
• 极化表面积: 94.04 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4