3-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 604134
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(C(=O)C)CC1)O
• Canonical SMILES: CC(=O)N1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-18(25)23-15-13-22(14-16-23)17-21(27)10-6-12-24(20(21)26)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,27H,5-6,9-17H2,1H3
• InChIKey: USPXNXNOAZKLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-[(4-acetylpiperazin-1-yl)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0465884
• LogD (pH = 7.4): 0.5451419
• Log P: 0.8438889
• 摩尔折射率: 105.5215 cm^3
• 极化性: 41.059013 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.24
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6