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

• ChemBase编号: 317967
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H25N3O2S/c1-16-18(25-15-20-16)7-8-19(23)22-11-9-21(10-12-22)13-14-24-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3
• InChIKey: SLYBCGVNPNWKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 0.8515783
• LogD (pH = 7.4): 2.0246239
• Log P: 2.1097438
• 摩尔折射率: 99.9225 cm^3
• 极化性: 38.715218 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7