1-(3-methoxybenzoyl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase编号: 666073
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)c(ncs1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H19N3O3S/c1-12-15(24-11-18-12)17(22)20-8-6-19(7-9-20)16(21)13-4-3-5-14(10-13)23-2/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: ZZITTYSQUFYXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine
• 别名: 1-(3-methoxybenzoyl)-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9643436
• LogD (pH = 7.4): 0.9643575
• Log P: 0.9643577
• 摩尔折射率: 91.9688 cm^3
• 极化性: 34.363197 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3