4-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-1-phenylpiperazin-2-one

• ChemBase编号: 663903
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C(N(C)C)C)cc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)CN1CCN(C(=O)C1)c1ccccc1)C)C
• InChI: InChI=1S/C21H27N3O/c1-17(22(2)3)19-11-9-18(10-12-19)15-23-13-14-24(21(25)16-23)20-7-5-4-6-8-20/h4-12,17H,13-16H2,1-3H3
• InChIKey: GAYZCVBSKOWDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-1-phenylpiperazin-2-one
• 别名: 4-{4-[1-(dimethylamino)ethyl]benzyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532862
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0504886
• LogD (pH = 7.4): 1.0545602
• Log P: 2.8774407
• 摩尔折射率: 103.071 cm^3
• 极化性: 40.046375 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.99
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5