4-(2-methylphenoxy)-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 689068
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)12-16-13-18(22-21-16)20(24)23-10-8-17(9-11-23)25-19-7-5-4-6-15(19)3/h4-7,13-14,17H,8-12H2,1-3H3,(H,21,22)
• InChIKey: BJITVNCXDFQVJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.753091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2244103
• LogD (pH = 7.4): 3.2226734
• Log P: 3.2245498
• 摩尔折射率: 99.8881 cm^3
• 极化性: 37.77705 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5