N-(5-cyanopyridin-2-yl)-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 834714
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(Nc1ncc(C#N)cc1)c1ccc(CN2CCN(CC2)CC=C)cc1
• Canonical SMILES: C=CCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C21H23N5O/c1-2-9-25-10-12-26(13-11-25)16-17-3-6-19(7-4-17)21(27)24-20-8-5-18(14-22)15-23-20/h2-8,15H,1,9-13,16H2,(H,23,24,27)
• InChIKey: NTXYVJMYUURKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyanopyridin-2-yl)-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(5-cyanopyridin-2-yl)-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}benzamide
• 别名: 4-[(4-allylpiperazin-1-yl)methyl]-N-(5-cyanopyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.60123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29831147
• LogD (pH = 7.4): 2.067981
• Log P: 2.817778
• 摩尔折射率: 109.2252 cm^3
• 极化性: 40.68949 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.46
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 6