2-(4-methoxyphenyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 663762
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(c3ccc(cc3)OC)CCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCC1c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-6-15-13-17(21-20-15)19(23)22-12-5-4-7-18(22)14-8-10-16(24-2)11-9-14/h8-11,13,18H,3-7,12H2,1-2H3,(H,20,21)
• InChIKey: ILEDFMOADZJXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2486894
• LogD (pH = 7.4): 3.2469866
• Log P: 3.2488332
• 摩尔折射率: 95.2021 cm^3
• 极化性: 36.007137 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: 2.34
• LOG S: -3.59
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5