ethyl 2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 661606
• 分子式: C14H19F2N3O3
• 平均质量: 315.3157664
• 单一同位素质量: 315.13944792
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H19F2N3O3/c1-2-22-12(20)9-10-5-3-4-7-18(10)13(21)11-6-8-19(17-11)14(15)16/h6,8,10,14H,2-5,7,9H2,1H3
• InChIKey: LJIOWAVVIOQFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1395378
• LogD (pH = 7.4): 2.139538
• Log P: 2.139538
• 摩尔折射率: 85.584 cm^3
• 极化性: 28.102303 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6