N-(2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 724601
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C2CCOCC2)CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16(26)22-18-4-5-21-17(14-18)2-3-19(23-21)15-24-8-10-25(11-9-24)20-6-12-27-13-7-20/h2-5,14,20H,6-13,15H2,1H3,(H,22,26)
• InChIKey: JSESTMCEOFBCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8382794
• LogD (pH = 7.4): -0.13472855
• Log P: 1.1997851
• 摩尔折射率: 107.3884 cm^3
• 极化性: 42.53423 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4