3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 667411
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)Cc2cnccc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-15-5-3-6-18(11-15)14-22-9-10-23(16(2)20(22)25)19(24)12-17-7-4-8-21-13-17/h3-8,11,13,16H,9-10,12,14H2,1-2H3
• InChIKey: DSXSZAWNBUOCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-(pyridin-3-ylacetyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7062242
• LogD (pH = 7.4): 1.786111
• Log P: 1.7872578
• 摩尔折射率: 96.7032 cm^3
• 极化性: 37.20227 Å^3
• 极化表面积: 53.51 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: 3.56
• LOG S: -3.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4