3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidine

• ChemBase编号: 436932
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: c1(c(C2CN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C26H24FN3O3/c1-32-21-9-7-17(8-10-21)23-11-12-24(33-23)26(31)30-13-3-5-19(16-30)25-22(15-28-29-25)18-4-2-6-20(27)14-18/h2,4,6-12,14-15,19H,3,5,13,16H2,1H3,(H,28,29)
• InChIKey: FLORYUMCQCLLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9898796
• LogD (pH = 7.4): 3.9899437
• Log P: 3.9899447
• 摩尔折射率: 124.4789 cm^3
• 极化性: 48.97826 Å^3
• 极化表面积: 71.36 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: 4.25
• LOG S: -7.64
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4