ethyl 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 860112
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H25N3O5/c1-3-28-21(27)16-7-5-9-24(12-16)20(26)19-11-17(22-23-19)13-29-18-8-4-6-15(10-18)14(2)25/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3,(H,22,23)
• InChIKey: CVWKYSNYTLNGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({5-[(3-acetylphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.0833025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7374309
• LogD (pH = 7.4): 1.7365656
• Log P: 1.7374432
• 摩尔折射率: 107.3469 cm^3
• 极化性: 40.64839 Å^3
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.79
• 极化表面积: 101.59 Å^2
• 可自由旋转的化学键: 6