4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 846978
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(C(=O)C1)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H25N3O2/c1-16-8-7-9-17(14-16)20(22(2)3)21(26)23-12-13-24(19(25)15-23)18-10-5-4-6-11-18/h4-11,14,20H,12-13,15H2,1-3H3
• InChIKey: OJKLDQODHXAQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-1-phenylpiperazin-2-one
• 别名: 4-[(dimethylamino)(3-methylphenyl)acetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300598
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76073736
• LogD (pH = 7.4): 2.1878605
• Log P: 2.3632395
• 摩尔折射率: 102.5962 cm^3
• 极化性: 39.620167 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4