6-[3-(morpholin-4-ylmethyl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 659498
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(C(=O)O)cncc1c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: OC(=O)c1cncc(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H17N3O3/c20-16(21)15-10-17-9-14(18-15)13-3-1-2-12(8-13)11-19-4-6-22-7-5-19/h1-3,8-10H,4-7,11H2,(H,20,21)
• InChIKey: ISJJTFVFCYURHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyrazine-2-carboxylic acid
• 别名: 6-[3-(morpholin-4-ylmethyl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.382742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3435788
• LogD (pH = 7.4): -1.7755778
• Log P: -1.3403918
• 摩尔折射率: 81.0098 cm^3
• 极化性: 32.51436 Å^3
• 极化表面积: 75.55 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: 1
• Log P: -0.11
• LOG S: -1.29
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4