1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 461860
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-5-6-14(13-21)9-10-20-18(23)16-12-15-7-3-4-8-17(15)22(2)19(16)24/h12,14H,3-11,13H2,1-2H3,(H,20,23)
• InChIKey: CBLQCMOELAZBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.609839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.233293
• LogD (pH = 7.4): -0.87597513
• Log P: 1.1252892
• 摩尔折射率: 98.0292 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4