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

• ChemBase编号: 747986
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-13-15-22(16-14-21)17-20(25)10-6-12-23(19(20)24)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,25H,5-6,9-17H2,1H3
• InChIKey: ZCQDZGDSWHZEBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2793419
• LogD (pH = 7.4): 0.468191
• Log P: 1.6169945
• 摩尔折射率: 101.2503 cm^3
• 极化性: 39.535507 Å^3
• 极化表面积: 47.02 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: 1.42
• LOG S: -1.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6