N-(2-ethyl-3-methylquinolin-4-yl)-2-(4-methylpiperidin-1-yl)acetamide; oxalic acid

• ChemBase编号: 180676
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(c(c(nc2c1cccc2)CC)C)NC(=O)CN1CCC(CC1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCc1nc2ccccc2c(c1C)NC(=O)CN1CCC(CC1)C
• InChI: InChI=1S/C20H27N3O.C2H2O4/c1-4-17-15(3)20(16-7-5-6-8-18(16)21-17)22-19(24)13-23-11-9-14(2)10-12-23;3-1(4)2(5)6/h5-8,14H,4,9-13H2,1-3H3,(H,21,22,24);(H,3,4)(H,5,6)
• InChIKey: WFVOYYHXFMKLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methylquinolin-4-yl)-2-(4-methylpiperidin-1-yl)acetamide; oxalic acid
• IUPAC传统名: N-(2-ethyl-3-methylquinolin-4-yl)-2-(4-methylpiperidin-1-yl)acetamide; oxalic acid

登记号

• PubChem SID: 164236586
• PubChem CID: 645225

理论计算性质

• Acid pKa: 12.706709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3915061
• LogD (pH = 7.4): 3.385703
• Log P: 3.742822
• 摩尔折射率: 99.2215 cm^3
• 极化性: 39.083206 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds