4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 834897
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cn[nH]c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-4-5-18(21(27)24-8-2-3-9-24)19(12-17)29-16-6-10-25(11-7-16)20(26)15-13-22-23-14-15/h4-5,12-14,16H,2-3,6-11H2,1H3,(H,22,23)
• InChIKey: ARFPFSVPJCDGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.973012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77371854
• LogD (pH = 7.4): 0.7726012
• Log P: 0.7737521
• 摩尔折射率: 109.4774 cm^3
• 极化性: 40.766644 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.59
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5