4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 543940
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)CC1(O)CNCCOC1
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)CC1(O)CNCCOC1
• InChI: InChI=1S/C18H27N3O3/c22-17-12-20(14-18(23)13-19-7-11-24-15-18)9-10-21(17)8-6-16-4-2-1-3-5-16/h1-5,19,23H,6-15H2
• InChIKey: NCHGHIQUTYCFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.291656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4579248
• LogD (pH = 7.4): -1.936943
• Log P: -0.13929842
• 摩尔折射率: 92.7379 cm^3
• 极化性: 36.54436 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.74
• LOG S: -2.28
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5