1-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}ethan-1-one

• ChemBase编号: 682074
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(CC(N(Cc2ccc(C(=O)C)cc2)CC1)C)c1ccccc1
• Canonical SMILES: CC1CN(CCN1Cc1ccc(cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-16-14-22(20-6-4-3-5-7-20)13-12-21(16)15-18-8-10-19(11-9-18)17(2)23/h3-11,16H,12-15H2,1-2H3
• InChIKey: OORHTCPZYDQQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}ethanone
• 别名: 1-{4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7585192
• LogD (pH = 7.4): 3.3395395
• Log P: 3.627105
• 摩尔折射率: 95.9709 cm^3
• 极化性: 36.67925 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4