N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-3-carboxamide

• ChemBase编号: 397139
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc2c(nc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-24-11-8-19(9-12-24)25-10-4-6-18(15-25)23-21(26)17-13-16-5-2-3-7-20(16)22-14-17/h2-3,5,7,13-14,18-19H,4,6,8-12,15H2,1H3,(H,23,26)
• InChIKey: JQQZKUBPYDDRBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9447038
• LogD (pH = 7.4): -0.28819585
• Log P: 1.7162321
• 摩尔折射率: 104.6358 cm^3
• 极化性: 41.663795 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.44
• LOG S: -2.96
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3