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

• ChemBase编号: 702959
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CCC(N3CC(O)COCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-9-13(2)18-16(17-12)19-5-3-14(4-6-19)20-7-8-22-11-15(21)10-20/h9,14-15,21H,3-8,10-11H2,1-2H3
• InChIKey: GAMVNCLOXRUJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.543635
• LogD (pH = 7.4): -0.6968835
• Log P: 0.2772764
• 摩尔折射率: 86.768 cm^3
• 极化性: 33.013004 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.4
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2