1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 701815
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCN2OCCC2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H27N3O3/c22-15-17-5-2-1-4-16(17)14-19-9-11-20(12-10-19)18(23)6-8-21-7-3-13-24-21/h1-2,4-5,22H,3,6-15H2
• InChIKey: XCAQGRMXMGBABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (2-{[4-(3-isoxazolidin-2-ylpropanoyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4127747
• LogD (pH = 7.4): -0.23496093
• Log P: -0.14868222
• 摩尔折射率: 93.7149 cm^3
• 极化性: 36.53577 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.72
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6