3-(3-fluoro-4-phenylbenzoyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 825488
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C25H26FN3O2/c1-17(2)29-16-21(14-27-29)25(31)28-12-6-9-20(15-28)24(30)19-10-11-22(23(26)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,20H,6,9,12,15H2,1-2H3
• InChIKey: HEXVWFZPBWNNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1-isopropylpyrazole-4-carbonyl)piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.218157
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2456536
• LogD (pH = 7.4): 4.2456656
• Log P: 4.2456656
• 摩尔折射率: 130.3982 cm^3
• 极化性: 45.982277 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 4.53
• LOG S: -6.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4