8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 595657
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-5-3-7-18-20(15)23-13-19(21(18)27)22(28)24-16-6-4-10-26(14-16)17-8-11-25(2)12-9-17/h3,5,7,13,16-17H,4,6,8-12,14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: IFVJWVWTQXMXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 8-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.076943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3103743
• LogD (pH = 7.4): 0.16353136
• Log P: 0.8394708
• 摩尔折射率: 113.5345 cm^3
• 极化性: 42.736626 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3