N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 593350
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2Cc3c(OC2)cccc3)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-24-9-11-25(12-10-24)20-17(6-4-8-22-20)14-23-21(26)18-13-16-5-2-3-7-19(16)27-15-18/h2-8,18H,9-15H2,1H3,(H,23,26)
• InChIKey: YUQDGKITNNXUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.286944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15635614
• LogD (pH = 7.4): 1.8426784
• Log P: 2.1518388
• 摩尔折射率: 106.4845 cm^3
• 极化性: 40.526737 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4