6-methyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 563199
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C21H28N4O/c1-16-3-4-20-19(15-16)18(5-8-22-20)21(26)25-13-11-24(12-14-25)17-6-9-23(2)10-7-17/h3-5,8,15,17H,6-7,9-14H2,1-2H3
• InChIKey: CUZYGSYCRZSOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 6-methyl-4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]quinoline
• 别名: 6-methyl-4-{[4-(1-methylpiperidin-4-yl)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): -2.1076727
• LogD (pH = 7.4): 0.08134152
• Log P: 1.81624
• 摩尔折射率: 105.3935 cm^3
• 极化性: 41.584785 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2