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

• ChemBase编号: 521847
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ncccc1C(=O)N
• InChI: InChI=1S/C18H22N4O2/c1-21-9-11-22(12-10-21)13-14-5-2-3-7-16(14)24-18-15(17(19)23)6-4-8-20-18/h2-8H,9-13H2,1H3,(H2,19,23)
• InChIKey: IRQKHDKULAOTCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.483106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0297678
• LogD (pH = 7.4): 0.7396669
• Log P: 1.4894748
• 摩尔折射率: 94.1266 cm^3
• 极化性: 35.964714 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: 0.07
• LOG S: -2.95
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5