4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 495243
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C16H21N5O4/c22-14(20-7-2-1-3-8-20)12-13(19-5-4-18-12)15(23)21-9-6-17-11(10-21)16(24)25/h4-5,11,17H,1-3,6-10H2,(H,24,25)
• InChIKey: RUHRPWFRJRYGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]piperazine-2-carboxylic acid
• 别名: 4-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5912562
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5615108
• LogD (pH = 7.4): -3.6795363
• Log P: -3.559917
• 摩尔折射率: 87.4711 cm^3
• 极化性: 33.36544 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.39
• LOG S: -3.07
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3