1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 340573
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3c(OCC=C)cccc3)CC2)cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-2-19-30-25-8-4-3-7-22(25)20-27-17-13-24(14-18-27)31-23-11-9-21(10-12-23)26(29)28-15-5-6-16-28/h2-4,7-12,24H,1,5-6,13-20H2
• InChIKey: VOFNQVNWVPVNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[2-(allyloxy)benzyl]-4-[4-(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): 1.4095434
• LogD (pH = 7.4): 3.169627
• Log P: 3.8442223
• 摩尔折射率: 124.6236 cm^3
• 极化性: 47.876446 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8