4-(4-methylphenoxy)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 361273
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-12-22-18(8-11-20-22)19(23)21-13-9-17(10-14-21)24-16-6-4-15(2)5-7-16/h4-8,11,17H,3,9-10,12-14H2,1-2H3
• InChIKey: WSPXXTLOSHTPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 4-(4-methylphenoxy)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6640484
• LogD (pH = 7.4): 2.6640623
• Log P: 2.6640623
• 摩尔折射率: 106.0087 cm^3
• 极化性: 35.93453 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5