2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 644000
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(CC(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)sc(nc1C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-17(26-14(2)20-13)12-18(23)21-7-9-22(10-8-21)19(24)15-5-4-6-16(11-15)25-3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: LIDJSSCRITZSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0657076
• LogD (pH = 7.4): 1.0675641
• Log P: 1.0675879
• 摩尔折射率: 100.4609 cm^3
• 极化性: 38.138134 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4