N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 593268
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CC(C(=O)NCc2c3c(nccc3)ccc2C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H26N4O2/c1-14-8-9-18-16(7-4-10-21-18)17(14)12-22-19(25)15-6-5-11-24(13-15)20(26)23(2)3/h4,7-10,15H,5-6,11-13H2,1-3H3,(H,22,25)
• InChIKey: JCEMKJFFSDLPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[(6-methyl-5-quinolinyl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.624591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5444973
• LogD (pH = 7.4): 1.5718104
• Log P: 1.5721711
• 摩尔折射率: 101.2513 cm^3
• 极化性: 39.94153 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3