4-[4-(4-methylpiperazin-1-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 673924
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O3/c1-18-6-8-19(9-7-18)15-4-2-14(3-5-15)17(22)20-10-11-23-13-16(21)12-20/h2-5,16,21H,6-13H2,1H3
• InChIKey: MVYBJBSZWYNQDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8643264
• LogD (pH = 7.4): -0.14219765
• Log P: 0.37756628
• 摩尔折射率: 90.4455 cm^3
• 极化性: 34.10776 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.1
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2