4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 784415
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(CCC(O)(C)C)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O3/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-24-13-14-25(22(26)17-24)20-5-4-6-21(15-20)28-3/h4-10,15,27H,11-14,16-17H2,1-3H3
• InChIKey: IOOBKQNRDIBDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.382009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.328836
• LogD (pH = 7.4): 3.0036447
• Log P: 3.0248294
• 摩尔折射率: 111.8016 cm^3
• 极化性: 43.39065 Å^3
• 极化表面积: 53.01 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: 3.05
• LOG S: -4.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7