4-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}piperazine-2-carboxylic acid

• ChemBase编号: 591730
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(C(=O)O)NCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCNC(C1)C(=O)O)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)17-13(19)10-3-4-16-12(7-10)18-6-5-15-11(8-18)14(20)21/h3-4,7,9,11,15H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: FEWYXBGUPHIHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(isopropylcarbamoyl)pyridin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-{4-[(isopropylamino)carbonyl]pyridin-2-yl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0693913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0126042
• LogD (pH = 7.4): -2.0191357
• Log P: -2.0120602
• 摩尔折射率: 78.371 cm^3
• 极化性: 29.501839 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: -2.4
• LOG S: -2.66
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4