2-(3-methoxypropyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 642752
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)15-12-16(19(3)18-15)17(21)20-10-6-5-8-14(20)9-7-11-22-4/h12-14H,5-11H2,1-4H3
• InChIKey: QPCOLNMFNJFSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(3-methoxypropyl)piperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4343982
• LogD (pH = 7.4): 2.434471
• Log P: 2.4344718
• 摩尔折射率: 99.8693 cm^3
• 极化性: 33.724033 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6