2-(4-{[7-methyl-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 663641
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1CCN(CC(=O)NC(C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)28-25(32)18-30-12-10-29(11-13-30)16-22-15-21-8-7-20(3)14-24(21)31(26(22)33)17-23-6-4-5-9-27-23/h4-9,14-15,19H,10-13,16-18H2,1-3H3,(H,28,32)
• InChIKey: AZDAOXQMIHIACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[7-methyl-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[7-methyl-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[7-methyl-2-oxo-1-(2-pyridinylmethyl)-1,2-dihydro-3-quinolinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.452218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043424003
• LogD (pH = 7.4): 1.6259996
• Log P: 1.9016476
• 摩尔折射率: 131.2494 cm^3
• 极化性: 50.40023 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6