3-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine

• ChemBase编号: 745955
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-9-10-19(26-15)17-13-18(23-22-17)20(25)24-12-6-11-21(2,14-24)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: FNFBLPFDGYLUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3-phenylpiperidine
• 别名: 3-methyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-phenylpiperidine

理论计算性质

JChem

• Acid pKa: 8.666192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5151606
• LogD (pH = 7.4): 3.4931126
• Log P: 3.5154507
• 摩尔折射率: 101.9062 cm^3
• 极化性: 39.4869 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 3.11
• LOG S: -5.65
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3