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

• ChemBase编号: 794370
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCn1cccn1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-19(8-17-28-14-5-11-25-28)26-15-9-20(10-16-26)31-23-18-21(30-2)6-7-22(23)24(29)27-12-3-4-13-27/h5-7,11,14,18-20H,3-4,8-10,12-13,15-17H2,1-2H3
• InChIKey: BXDJXPOXPJUELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[4-(pyrazol-1-yl)butan-2-yl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1473727
• LogD (pH = 7.4): 0.4037968
• Log P: 2.094615
• 摩尔折射率: 133.1249 cm^3
• 极化性: 46.689774 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.18
• LOG S: -3.48
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7