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

• ChemBase编号: 557488
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-2-22-14-16-23(17-15-22)18-21(26)11-7-13-24(20(21)25)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,26H,2,6-7,10-18H2,1H3
• InChIKey: MTCQAVKWWPJFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98818815
• LogD (pH = 7.4): 0.7420159
• Log P: 1.9738024
• 摩尔折射率: 105.9989 cm^3
• 极化性: 41.378864 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7