4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide

• ChemBase编号: 442115
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(c2ccc(C(=O)N)cc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H22N4O/c1-21-8-10-22(11-9-21)13-14-2-7-17(20-12-14)15-3-5-16(6-4-15)18(19)23/h2-7,12H,8-11,13H2,1H3,(H2,19,23)
• InChIKey: QWIUGIDQYBFSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
• IUPAC传统名: 4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
• 别名: 4-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.236078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2410936
• LogD (pH = 7.4): 0.5336629
• Log P: 1.4278057
• 摩尔折射率: 92.3365 cm^3
• 极化性: 36.61462 Å^3
• 极化表面积: 62.46 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: 1.69
• LOG S: -2.91
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4