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

• ChemBase编号: 677292
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1occc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C29H32N4O3/c1-31(22-24-8-11-27-25(20-24)4-2-12-30-27)21-23-6-9-26(10-7-23)35-19-17-32-13-15-33(16-14-32)29(34)28-5-3-18-36-28/h2-12,18,20H,13-17,19,21-22H2,1H3
• InChIKey: WGXNVBIRRXJOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{2-[4-(2-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): -0.20584846
• LogD (pH = 7.4): 2.3548536
• Log P: 3.6461787
• 摩尔折射率: 140.9996 cm^3
• 极化性: 55.42019 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: -3.27
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 9