4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine

• ChemBase编号: 451596
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(OCC=C)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C27H34N2O4/c1-3-18-32-25-9-5-4-8-21(25)20-28-16-12-22(13-17-28)33-26-19-23(31-2)10-11-24(26)27(30)29-14-6-7-15-29/h3-5,8-11,19,22H,1,6-7,12-18,20H2,2H3
• InChIKey: DOWRQQAPZWNWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine
• 别名: 1-[2-(allyloxy)benzyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3258532
• LogD (pH = 7.4): 3.0741577
• Log P: 3.686551
• 摩尔折射率: 131.0868 cm^3
• 极化性: 50.39001 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.07
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8