4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 823896
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C(=O)(N1CCC(N2CC(O)COCC2)CC1)c1nccnc1
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C15H22N4O3/c20-13-10-19(7-8-22-11-13)12-1-5-18(6-2-12)15(21)14-9-16-3-4-17-14/h3-4,9,12-13,20H,1-2,5-8,10-11H2
• InChIKey: BMRNWNYJDZQNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol
• 别名: 4-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.325008
• LogD (pH = 7.4): -2.5536938
• Log P: -1.6002855
• 摩尔折射率: 80.7321 cm^3
• 极化性: 31.225994 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.05
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2