2-{2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 576457
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)COc2c(CN3CC(O)COCC3)cccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1CCOCC(C1)O
• InChI: InChI=1S/C20H30N2O4/c1-16-6-8-22(9-7-16)20(24)15-26-19-5-3-2-4-17(19)12-21-10-11-25-14-18(23)13-21/h2-5,16,18,23H,6-15H2,1H3
• InChIKey: UCGMVFBRPRLGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenoxy}-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 4-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.095921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76684755
• LogD (pH = 7.4): 0.8438932
• Log P: 1.163914
• 摩尔折射率: 100.4917 cm^3
• 极化性: 39.37869 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5