4-{6-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 732636
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(N2CCC(c3ncc[nH]3)CC2)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)c1ncc[nH]1)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(23-7-9-25-10-8-23)14-11-18-12-15(21-14)22-5-1-13(2-6-22)16-19-3-4-20-16/h3-4,11-13H,1-2,5-10H2,(H,19,20)
• InChIKey: CUVZLUACHVHBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[4-(1H-imidazol-2-yl)piperidin-1-yl]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-pyrazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.58957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0087184
• LogD (pH = 7.4): -0.2065597
• Log P: -0.019958466
• 摩尔折射率: 93.2523 cm^3
• 极化性: 34.71271 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.05
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3