N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 437798
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)25-10-8-16(9-11-25)20(26)24(3)13-17-12-22-23-19(17)15-4-6-18(21)7-5-15/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,22,23)
• InChIKey: NUUPPIOQMPYWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-1-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-isopropyl-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.590208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91973233
• LogD (pH = 7.4): 0.4892676
• Log P: 2.4156582
• 摩尔折射率: 102.6831 cm^3
• 极化性: 39.9832 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: 1.95
• LOG S: -3.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5