1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 729770
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-24-12-2-4-13(5-3-12)25-14-6-9-21(10-7-14)16(23)15-8-11-22(20-15)17(18)19/h2-5,8,11,14,17H,6-7,9-10H2,1H3
• InChIKey: OERGTAKJFILYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5062466
• LogD (pH = 7.4): 2.5062468
• Log P: 2.5062468
• 摩尔折射率: 97.9175 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: 0.84
• LOG S: -2.48
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5