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

• ChemBase编号: 863225
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-3-17-14(2)18(21-20-17)19(23)22-11-7-10-16(12-22)24-13-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,20,21)
• InChIKey: KEILESDKSBYRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9836996
• LogD (pH = 7.4): 2.9837904
• Log P: 2.9838128
• 摩尔折射率: 95.6216 cm^3
• 极化性: 35.94632 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: 1.95
• LOG S: -3.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5