N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 696508
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c22-18-3-5-20(6-4-18)26-14-16(13-24-26)12-23-21(27)17-2-1-9-25(15-17)19-7-10-28-11-8-19/h3-6,13-14,17,19H,1-2,7-12,15H2,(H,23,27)
• InChIKey: WJPQCKZTGHGUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.84122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7039421
• LogD (pH = 7.4): -0.74569494
• Log P: 1.7501007
• 摩尔折射率: 106.6011 cm^3
• 极化性: 41.130272 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5