1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 791480
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-25-14-5-2-6-15(10-14)26-12-13-4-3-9-22(11-13)17(24)16-7-8-21-23(16)18(19)20/h2,5-8,10,13,18H,3-4,9,11-12H2,1H3
• InChIKey: IRJMZLDQSWUSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5425515
• LogD (pH = 7.4): 2.542555
• Log P: 2.542555
• 摩尔折射率: 102.8862 cm^3
• 极化性: 34.47355 Å^3
• 极化表面积: 56.59 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: 1.02
• LOG S: -2.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6