1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylphenoxy)piperidine

• ChemBase编号: 390493
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-3-5-14(6-4-13)22-15-7-11-20(12-8-15)17(21)16-9-10-19(2)18-16/h3-6,9-10,15H,7-8,11-12H2,1-2H3
• InChIKey: JHAADNRIACEQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-(4-methylphenoxy)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2505798
• LogD (pH = 7.4): 2.2505813
• Log P: 2.2505813
• 摩尔折射率: 96.4866 cm^3
• 极化性: 32.25753 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.09
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3