2-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 552679
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2,3)17-8-6-16(7-9-17)15-24-11-13-25(14-12-24)20-18(19(22)26)5-4-10-23-20/h4-10H,11-15H2,1-3H3,(H2,22,26)
• InChIKey: JBNXKEOREQXNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3745118
• LogD (pH = 7.4): 3.041788
• Log P: 3.425364
• 摩尔折射率: 107.0502 cm^3
• 极化性: 40.293076 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5