N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 832980
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)F)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN5O2/c24-19-7-4-16(5-8-19)22-18(14-27-28-22)13-26-23(31)17-6-9-21(30)29(15-17)12-10-20-3-1-2-11-25-20/h1-5,7-8,11,14,17H,6,9-10,12-13,15H2,(H,26,31)(H,27,28)
• InChIKey: LBSJBAJWABINHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8696461
• LogD (pH = 7.4): 1.9131548
• Log P: 1.9137409
• 摩尔折射率: 114.4739 cm^3
• 极化性: 44.691418 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.4
• LOG S: -4.33
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7