4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylpiperidine-3-carbonyl)piperidine

• ChemBase编号: 447060
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(CNCCC2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C21H27FN4O/c1-21(8-3-9-23-14-21)20(27)26-10-6-15(7-11-26)19-18(13-24-25-19)16-4-2-5-17(22)12-16/h2,4-5,12-13,15,23H,3,6-11,14H2,1H3,(H,24,25)
• InChIKey: CFIUCIARFIXBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylpiperidine-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-methylpiperidine-3-carbonyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methylpiperidin-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7622538
• LogD (pH = 7.4): 0.13315001
• Log P: 2.4399114
• 摩尔折射率: 104.818 cm^3
• 极化性: 41.108593 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3