1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 348347
• 分子式: C20H26FN3O2S
• 平均质量: 391.5027432
• 单一同位素质量: 391.17297631
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26FN3O2S/c1-16-19(27-15-22-16)7-8-20(25)24-12-10-23(11-13-24)9-2-14-26-18-5-3-17(21)4-6-18/h3-6,15H,2,7-14H2,1H3
• InChIKey: HYWYUFLIXFNYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-[3-(4-fluorophenoxy)propyl]-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): 0.7732075
• LogD (pH = 7.4): 2.1578999
• Log P: 2.3124056
• 摩尔折射率: 105.0043 cm^3
• 极化性: 40.24517 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8