4-[(3-hydroxypiperidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 742821
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN(CC2(O)CNCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)CC1(O)CCCNC1
• InChI: InChI=1S/C18H27N3O3/c1-24-16-5-3-15(4-6-16)11-21-10-9-20(12-17(21)22)14-18(23)7-2-8-19-13-18/h3-6,19,23H,2,7-14H2,1H3
• InChIKey: HVEYLNCUAWNHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypiperidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxypiperidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-hydroxypiperidin-3-yl)methyl]-1-(4-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.04953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4443283
• LogD (pH = 7.4): -2.327771
• Log P: 0.038667023
• 摩尔折射率: 92.9126 cm^3
• 极化性: 36.52543 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: 0.77
• LOG S: -2.29
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5