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

• ChemBase编号: 474466
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: C(=O)(c1cocc1)N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C29H32N4O3/c1-31(21-24-6-9-28-25(19-24)3-2-11-30-28)20-23-4-7-27(8-5-23)36-18-16-32-12-14-33(15-13-32)29(34)26-10-17-35-22-26/h2-11,17,19,22H,12-16,18,20-21H2,1H3
• InChIKey: BLDSPHIBPXUPCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20202152
• LogD (pH = 7.4): 2.4278512
• Log P: 3.7261775
• 摩尔折射率: 141.1221 cm^3
• 极化性: 55.416653 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.88
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9