4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(5-methylfuran-2-yl)butyl]piperidine

• ChemBase编号: 483444
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCC(c1ccc(o1)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H36N2O4/c1-19(24-9-6-20(2)31-24)10-15-27-16-11-21(12-17-27)32-25-18-22(30-3)7-8-23(25)26(29)28-13-4-5-14-28/h6-9,18-19,21H,4-5,10-17H2,1-3H3
• InChIKey: UIKYCWMHQQXXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[3-(5-methyl-2-furyl)butyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34504184
• LogD (pH = 7.4): 2.0711002
• Log P: 3.3150756
• 摩尔折射率: 126.9831 cm^3
• 极化性: 48.512604 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.21
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7