8-{[4-(4-chlorophenyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 612986
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1ccc(c2ccc(cc2)Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C21H24ClN3O/c1-23-10-12-25-13-11-24(15-20(25)21(23)26)14-16-2-4-17(5-3-16)18-6-8-19(22)9-7-18/h2-9,20H,10-15H2,1H3
• InChIKey: OYCZDIWCSYXEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(4-chlorophenyl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[4-(4-chlorophenyl)phenyl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(4'-chlorobiphenyl-4-yl)methyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989685
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8975447
• LogD (pH = 7.4): 2.6287096
• Log P: 3.1718564
• 摩尔折射率: 106.0683 cm^3
• 极化性: 42.528297 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3