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

• ChemBase编号: 396911
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(CC(=O)N2CCN(CC2)CCOc2ccccc2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-15-18(25-16(2)20-15)14-19(23)22-10-8-21(9-11-22)12-13-24-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
• InChIKey: VOGSBZDCQQSHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5762539
• LogD (pH = 7.4): 1.7117095
• Log P: 1.78824
• 摩尔折射率: 99.6082 cm^3
• 极化性: 38.634293 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6