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

• ChemBase编号: 420293
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-4-6-16(7-5-13)11-21-8-9-22(14(2)19(21)24)18(23)10-17-12-25-15(3)20-17/h4-7,12,14H,8-11H2,1-3H3
• InChIKey: JCULBMNUECEDNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1712809
• LogD (pH = 7.4): 2.172621
• Log P: 2.1726382
• 摩尔折射率: 98.1372 cm^3
• 极化性: 37.651394 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: 2.02
• LOG S: -3.53
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4