N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 790946
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-17-15(10-13)16(11-18(24)21-17)19(25)20-7-9-22-8-3-2-4-14(22)12-23/h5-6,10-11,14,23H,2-4,7-9,12H2,1H3,(H,20,25)(H,21,24)
• InChIKey: XSTAGIPVZVCYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.609853
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3790184
• LogD (pH = 7.4): 0.3951153
• Log P: 1.25706
• 摩尔折射率: 99.1621 cm^3
• 极化性: 37.112553 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5