1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 839466
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CCN(C(=O)CCc2c(ncs2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-14-17(26-13-20-14)7-8-18(23)21-9-11-22(12-10-21)19(24)15-3-5-16(25-2)6-4-15/h3-6,13H,7-12H2,1-2H3
• InChIKey: GOZVBTIBRVLQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3887583
• LogD (pH = 7.4): 1.3890876
• Log P: 1.3890917
• 摩尔折射率: 100.7752 cm^3
• 极化性: 38.21671 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5