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

• ChemBase编号: 415046
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-24-21(17-20(23-24)18-9-3-2-4-10-18)22(27)26-15-6-5-11-19(26)12-16-25-13-7-8-14-25/h2-4,9-10,17,19H,5-8,11-16H2,1H3
• InChIKey: ZNFRAAVQZGPRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30581722
• LogD (pH = 7.4): 1.0658593
• Log P: 3.04671
• 摩尔折射率: 120.7126 cm^3
• 极化性: 43.03633 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5