1-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 598666
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-23(13-16)20(25)19-12-18(15(2)24)21-22-19/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: IRXGITYGYHJPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.8378663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1886811
• LogD (pH = 7.4): 3.0593896
• Log P: 3.1906228
• 摩尔折射率: 99.4773 cm^3
• 极化性: 37.167324 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.07
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5