N-(4-{[4-(3-cyanopyridin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 375927
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(N2CCN(Cc3ccc(NC(=O)C)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H21N5O/c1-15(25)22-18-6-4-16(5-7-18)14-23-9-11-24(12-10-23)19-17(13-20)3-2-8-21-19/h2-8H,9-12,14H2,1H3,(H,22,25)
• InChIKey: OEXPKPXMVDEKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(3-cyanopyridin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(3-cyanopyridin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(3-cyanopyridin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46212146
• LogD (pH = 7.4): 1.9268634
• Log P: 2.1234741
• 摩尔折射率: 99.8905 cm^3
• 极化性: 36.87733 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: 1.02
• LOG S: -2.78
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4