1-(5-hydroxypyrazine-2-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 619098
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cnc(cn1)O)C(=O)O
• InChI: InChI=1S/C14H19N3O4/c1-2-4-14(13(20)21)5-3-6-17(9-14)12(19)10-7-16-11(18)8-15-10/h7-8H,2-6,9H2,1H3,(H,16,18)(H,20,21)
• InChIKey: KOLHWBXNABZCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxypyrazine-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-hydroxypyrazine-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(5-hydroxypyrazin-2-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.510101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.79518324
• LogD (pH = 7.4): -2.1876974
• Log P: 1.1868056
• 摩尔折射率: 74.4693 cm^3
• 极化性: 28.45773 Å^3
• 极化表面积: 103.62 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.79
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4