4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 384719
• 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)c2n[nH]cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cc[nH]n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-16-4-5-17(20(26)24-10-2-3-11-24)19(14-16)29-15-7-12-25(13-8-15)21(27)18-6-9-22-23-18/h4-6,9,14-15H,2-3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: GFNKJPNBGNSCGB-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-3-carbonyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.321883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1595939
• LogD (pH = 7.4): 1.1590867
• Log P: 1.1596024
• 摩尔折射率: 109.1054 cm^3
• 极化性: 40.770607 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: -0.05
• LOG S: -3.37
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5