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

• ChemBase编号: 711621
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCn1cccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-29-20-6-7-21(23(28)26-12-2-3-13-26)22(18-20)30-19-8-16-25(17-9-19)11-5-15-27-14-4-10-24-27/h4,6-7,10,14,18-19H,2-3,5,8-9,11-13,15-17H2,1H3
• InChIKey: ABGHGCKKXFTRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(pyrazol-1-yl)propyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[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): -1.4376096
• LogD (pH = 7.4): 0.22117458
• Log P: 1.67804
• 摩尔折射率: 128.7061 cm^3
• 极化性: 44.850166 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: 1.88
• LOG S: -3.59
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7