4-hydroxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 192096
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCN1CCCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c22-16-13-7-2-3-8-14(13)20-18(24)15(16)17(23)19-9-6-12-21-10-4-1-5-11-21/h1-12H2,(H,19,23)(H2,20,22,24)
• InChIKey: GUGGQFVDVSKUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 4-hydroxy-2-oxo-N-[3-(piperidin-1-yl)propyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164248006
• PubChem CID: 54682395

理论计算性质

• Acid pKa: 7.7942886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7986658
• LogD (pH = 7.4): -1.4603307
• Log P: -1.1357718
• 摩尔折射率: 95.1812 cm^3
• 极化性: 35.788826 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds