N-(2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 714913
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CC(c2ncncc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H23N5O/c1-15(27)24-18-6-7-21-16(11-18)4-5-19(25-21)13-26-10-2-3-17(12-26)20-8-9-22-14-23-20/h4-9,11,14,17H,2-3,10,12-13H2,1H3,(H,24,27)
• InChIKey: JGDPQTGHUPSMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-{2-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]quinolin-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26718205
• LogD (pH = 7.4): 1.4671193
• Log P: 2.0249488
• 摩尔折射率: 105.7608 cm^3
• 极化性: 41.406467 Å^3
• 极化表面积: 71.01 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: 0.91
• LOG S: -2.61
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4