4-{2-[4-(dimethylamino)phenyl]acetyl}-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 556949
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H27N3O2/c1-17-5-4-6-19(13-17)15-24-11-12-25(16-22(24)27)21(26)14-18-7-9-20(10-8-18)23(2)3/h4-10,13H,11-12,14-16H2,1-3H3
• InChIKey: VMPSDBVJHGEXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[4-(dimethylamino)phenyl]acetyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4499
• LogD (pH = 7.4): 2.5428855
• Log P: 2.54421
• 摩尔折射率: 108.7948 cm^3
• 极化性: 41.08459 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5