1-{[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 628045
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(cc(cc1OC)Oc1ccc(CN2CCCC2)cc1)OC)OC
• Canonical SMILES: COc1cc(Oc2ccc(cc2)CN2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C20H25NO4/c1-22-18-12-17(13-19(23-2)20(18)24-3)25-16-8-6-15(7-9-16)14-21-10-4-5-11-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3
• InChIKey: NGVIQCUJIOQTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[4-(3,4,5-trimethoxyphenoxy)phenyl]methyl}pyrrolidine
• 别名: 1-[4-(3,4,5-trimethoxyphenoxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15150456
• LogD (pH = 7.4): 1.7492434
• Log P: 3.3477135
• 摩尔折射率: 97.7721 cm^3
• 极化性: 38.21113 Å^3
• 极化表面积: 40.16 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: 1.72
• LOG S: -2.17
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7