4-(1-methylcyclopropanecarbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 726063
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)CN(C(=O)C2(CC2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H22N2O2/c1-21(11-12-21)20(25)22-13-14-23(19(24)15-22)18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
• InChIKey: YXWCPIJCFVHSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylcyclopropanecarbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-methylcyclopropanecarbonyl)-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(1-methylcyclopropyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289161
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0049257
• LogD (pH = 7.4): 3.004926
• Log P: 3.004926
• 摩尔折射率: 96.8045 cm^3
• 极化性: 38.818398 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3