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

• ChemBase编号: 787069
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCCC1CCN1CCCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-26-15-14-24-19(16-17(2)21-24)20(25)23-12-5-4-8-18(23)9-13-22-10-6-7-11-22/h16,18H,3-15H2,1-2H3
• InChIKey: DNFOSPLEOBQVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8987383
• LogD (pH = 7.4): -0.52921647
• Log P: 1.454837
• 摩尔折射率: 116.332 cm^3
• 极化性: 40.04542 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8