4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine

• ChemBase编号: 673696
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCc1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCc1c[nH]nc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-4-5-20(22(27)26-9-2-3-10-26)21(14-19)29-18-7-12-25(13-8-18)11-6-17-15-23-24-16-17/h4-5,14-16,18H,2-3,6-13H2,1H3,(H,23,24)
• InChIKey: BCHQBFZUDQROLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0399641
• LogD (pH = 7.4): 0.7298373
• Log P: 1.7058176
• 摩尔折射率: 113.9033 cm^3
• 极化性: 43.013103 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.8
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7