2-({3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 432166
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C19H19N5O3/c20-11-14-4-5-17(22-12-14)23-6-8-24(9-7-23)19(27)15-2-1-3-16(10-15)21-13-18(25)26/h1-5,10,12,21H,6-9,13H2,(H,25,26)
• InChIKey: KHXBLIVWRPCMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(3-{[4-(5-cyanopyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.7438123
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5445989
• LogD (pH = 7.4): -2.058271
• Log P: 0.4432797
• 摩尔折射率: 101.635 cm^3
• 极化性: 36.84865 Å^3
• 极化表面积: 109.56 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.56
• 极化表面积: 109.56 Å^2
• 可自由旋转的化学键: 5