3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 445513
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C23H33N3O3/c1-3-29-21-7-8-22-19(16-21)5-6-20(25-22)17-26-13-10-18(11-14-26)4-9-23(27)24-12-15-28-2/h5-8,16,18H,3-4,9-15,17H2,1-2H3,(H,24,27)
• InChIKey: AOMNKEYWSODUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(6-ethoxy-2-quinolinyl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.70548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20643754
• LogD (pH = 7.4): 1.5676659
• Log P: 2.4289446
• 摩尔折射率: 114.532 cm^3
• 极化性: 46.1031 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.61
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7