6-{[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-4-yl]oxy}quinoline

• ChemBase编号: 620245
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H28N4O2/c1-24-12-3-13-25(15-14-24)20(26)21(7-10-22-11-8-21)27-18-5-6-19-17(16-18)4-2-9-23-19/h2,4-6,9,16,22H,3,7-8,10-15H2,1H3
• InChIKey: DXISAWDGHXPSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-4-yl]oxy}quinoline
• IUPAC传统名: 6-{[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-4-yl]oxy}quinoline
• 别名: 6-({4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]piperidin-4-yl}oxy)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.563
• LogD (pH = 7.4): -1.7925732
• Log P: 0.87060666
• 摩尔折射率: 105.2544 cm^3
• 极化性: 42.53243 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3