4-[(4,6-dimethylquinolin-2-yl)amino]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 725574
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N1CCC(Nc2nc3c(c(c2)C)cc(cc3)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H26N4O/c1-4-20-19(24)23-9-7-15(8-10-23)21-18-12-14(3)16-11-13(2)5-6-17(16)22-18/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: GPHSKNRMHBYMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethylquinolin-2-yl)amino]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(4,6-dimethylquinolin-2-yl)amino]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[(4,6-dimethylquinolin-2-yl)amino]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.292482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.449669
• LogD (pH = 7.4): 2.6110065
• Log P: 2.725618
• 摩尔折射率: 98.6133 cm^3
• 极化性: 37.96338 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.49
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3