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

• ChemBase编号: 365734
• 分子式: C33H38N4O4
• 平均质量: 554.67922
• 单一同位素质量: 554.28930572
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCN(CC1)CCOc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C33H38N4O4/c1-35(24-26-8-12-30-27(21-26)5-4-14-34-30)23-25-6-10-29(11-7-25)41-20-19-36-15-17-37(18-16-36)33(38)28-9-13-31(39-2)32(22-28)40-3/h4-14,21-22H,15-20,23-24H2,1-3H3
• InChIKey: JSQUHFDGEPYSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(3,4-dimethoxybenzoyl)-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): 0.18735354
• LogD (pH = 7.4): 2.9540973
• Log P: 4.2705894
• 摩尔折射率: 161.5351 cm^3
• 极化性: 63.587997 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 11
• 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: -3.43
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9