1-[3-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 572814
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(N2CC(C(=O)O)(CCC2)CC)c(nccn1)N(C)C
• Canonical SMILES: CCC1(CCCN(C1)c1nccnc1N(C)C)C(=O)O
• InChI: InChI=1S/C14H22N4O2/c1-4-14(13(19)20)6-5-9-18(10-14)12-11(17(2)3)15-7-8-16-12/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)
• InChIKey: ZMFVHZYIJVYDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(dimethylamino)pyrazin-2-yl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[3-(dimethylamino)-2-pyrazinyl]-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1519547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79468745
• LogD (pH = 7.4): -0.9019701
• Log P: 1.989297
• 摩尔折射率: 78.5583 cm^3
• 极化性: 29.042402 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.68
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4