1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 656676
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C(=C/c1ccco1)/C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O4/c1-19(16-22-6-5-15-30-22)18-26-13-9-20(10-14-26)31-24-17-21(29-2)7-8-23(24)25(28)27-11-3-4-12-27/h5-8,15-17,20H,3-4,9-14,18H2,1-2H3/b19-16+
• InChIKey: YRLWQMGJCPWYNG-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-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): 0.82242554
• LogD (pH = 7.4): 2.534338
• Log P: 3.026496
• 摩尔折射率: 122.4524 cm^3
• 极化性: 46.657833 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: 3.32
• LOG S: -4.55
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6