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

• ChemBase编号: 688004
• 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)OCc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-6-16-13-18(21-20-16)19(23)22-11-9-17(10-12-22)24-14-15-7-4-3-5-8-15/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3,(H,20,21)
• InChIKey: WXVRITQNHVOPAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4574122
• LogD (pH = 7.4): 2.455748
• Log P: 2.4575572
• 摩尔折射率: 95.4022 cm^3
• 极化性: 36.022896 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6