5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 761722
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(ncc(nc1)c1ccc(C(N2CCOCC2)C)cc1)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1cnc(cn1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C17H19N3O3/c1-12(20-6-8-23-9-7-20)13-2-4-14(5-3-13)15-10-19-16(11-18-15)17(21)22/h2-5,10-12H,6-9H2,1H3,(H,21,22)
• InChIKey: ZMORGDVTBKNWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• 别名: 5-[4-(1-morpholin-4-ylethyl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4960597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9574745
• LogD (pH = 7.4): -1.1780087
• Log P: -0.962201
• 摩尔折射率: 85.4286 cm^3
• 极化性: 34.355213 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: 0.15
• LOG S: -1.61
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4