2,6-dimethyl-3-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 354560
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: O=C(c1cc2cc(C)ccc2nc1C)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-15-3-4-19-17(13-15)14-18(16(2)22-19)20(26)23-5-7-24(8-6-23)21(27)25-9-11-28-12-10-25/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: RDGBMNTUSBZDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0276479
• LogD (pH = 7.4): 1.0428077
• Log P: 1.0430045
• 摩尔折射率: 106.3497 cm^3
• 极化性: 41.457745 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 1