1-[3-(dimethylamino)pyrazin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 782098
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(N2CC(C(=O)O)(CC=C)CCC2)c(nccn1)N(C)C
• Canonical SMILES: C=CCC1(CCCN(C1)c1nccnc1N(C)C)C(=O)O
• InChI: InChI=1S/C15H22N4O2/c1-4-6-15(14(20)21)7-5-10-19(11-15)13-12(18(2)3)16-8-9-17-13/h4,8-9H,1,5-7,10-11H2,2-3H3,(H,20,21)
• InChIKey: AEFBNFDGUYNOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrazin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylamino)pyrazin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(dimethylamino)-2-pyrazinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1721387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9550586
• LogD (pH = 7.4): -0.7477699
• Log P: 2.131271
• 摩尔折射率: 83.2034 cm^3
• 极化性: 30.631441 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5