N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoxaline-6-carboxamide

• ChemBase编号: 371505
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc3nccnc3cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H27N5O/c1-24-11-6-17(7-12-24)25-10-2-3-16(14-25)23-20(26)15-4-5-18-19(13-15)22-9-8-21-18/h4-5,8-9,13,16-17H,2-3,6-7,10-12,14H2,1H3,(H,23,26)
• InChIKey: KETWWEYVOXMYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoxaline-6-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.883667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8079588
• LogD (pH = 7.4): -1.146146
• Log P: 0.8844099
• 摩尔折射率: 102.1069 cm^3
• 极化性: 40.754425 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.5
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3