4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 573761
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2,3)18-6-4-17(5-7-18)16-26-10-12-27(13-11-26)21(28)25-20-9-8-19(14-23)24-15-20/h4-9,15H,10-13,16H2,1-3H3,(H,25,28)
• InChIKey: YXTDOBAYHHNNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-(4-tert-butylbenzyl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0114512
• LogD (pH = 7.4): 3.3357663
• Log P: 3.4656858
• 摩尔折射率: 111.9124 cm^3
• 极化性: 42.326267 Å^3
• 极化表面积: 72.26 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: 3.34
• LOG S: -5.07
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4