6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carboxamide

• ChemBase编号: 832226
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N)cnc(Oc2c(CN3CCN(CC3)C)cccc2)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-21-8-10-22(11-9-21)13-15-4-2-3-5-16(15)24-17-7-6-14(12-20-17)18(19)23/h2-7,12H,8-11,13H2,1H3,(H2,19,23)
• InChIKey: MGTJGFBEGGJOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carboxamide
• IUPAC传统名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridine-3-carboxamide
• 别名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.474896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0388248
• LogD (pH = 7.4): 0.73133
• Log P: 1.4894748
• 摩尔折射率: 94.1266 cm^3
• 极化性: 35.962273 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.02
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5