2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 725150
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-25-14-12-22-20(25)11-10-17-9-5-6-13-26(17)21(27)19-15-18(23-24-19)16-7-3-2-4-8-16/h2-4,7-8,12,14-15,17H,5-6,9-11,13H2,1H3,(H,23,24)
• InChIKey: OGVJDPFWYUSVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 2.8241372
• Log P: 2.8671517
• 摩尔折射率: 106.3166 cm^3
• 极化性: 41.261547 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.373648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1336243

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1