N,N-diethyl-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 597102
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1F)OC)CC
• InChI: InChI=1S/C21H29FN4O2/c1-4-26(5-2)21(27)15-7-6-10-25(13-15)14-16-12-23-24-20(16)18-9-8-17(28-3)11-19(18)22/h8-9,11-12,15H,4-7,10,13-14H2,1-3H3,(H,23,24)
• InChIKey: IXXNQBJETLKNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.208108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07108862
• LogD (pH = 7.4): 1.6767718
• Log P: 2.8199766
• 摩尔折射率: 109.0726 cm^3
• 极化性: 42.51534 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4