[(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 518466
• 分子式: C32H34N4O4
• 平均质量: 538.63676
• 单一同位素质量: 538.25800559
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H34N4O4/c1-34(22-25-6-10-29-26(19-25)3-2-12-33-29)21-24-4-8-28(9-5-24)38-18-17-35-13-15-36(16-14-35)32(37)27-7-11-30-31(20-27)40-23-39-30/h2-12,19-20H,13-18,21-23H2,1H3
• InChIKey: DUILZCRUMDNRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13499194
• LogD (pH = 7.4): 2.8939002
• Log P: 4.2091656
• 摩尔折射率: 154.3756 cm^3
• 极化性: 61.00621 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.03
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9