1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 736762
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-24-14-4-2-3-5-15(14)25-12-7-10-21(11-8-12)16(23)13-6-9-20-22(13)17(18)19/h2-6,9,12,17H,7-8,10-11H2,1H3
• InChIKey: KJTVYKWJIFDWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(2-methoxyphenoxy)piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.040394
• LogD (pH = 7.4): 2.0403976
• Log P: 2.0403976
• 摩尔折射率: 98.167 cm^3
• 极化性: 32.654667 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5