1-[(5-ethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 469311
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C24H32N2O4/c1-3-18-6-7-21(29-18)17-25-14-10-19(11-15-25)30-23-16-20(28-2)8-9-22(23)24(27)26-12-4-5-13-26/h6-9,16,19H,3-5,10-15,17H2,1-2H3
• InChIKey: GIUFTALNJOWAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.520417
• LogD (pH = 7.4): 2.2712495
• Log P: 2.8953028
• 摩尔折射率: 117.5255 cm^3
• 极化性: 44.905785 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 3.54
• LOG S: -4.25
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5