1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one

• ChemBase编号: 779288
• 分子式: C31H33FN4O2S
• 平均质量: 544.6827232
• 单一同位素质量: 544.23082554
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCN(c2c(F)cccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)COc1ccc(cc1CN(C(c1nccs1)C)C)c1ccccc1
• InChI: InChI=1S/C31H33FN4O2S/c1-23(31-33-14-19-39-31)34(2)21-26-20-25(24-8-4-3-5-9-24)12-13-29(26)38-22-30(37)36-17-15-35(16-18-36)28-11-7-6-10-27(28)32/h3-14,19-20,23H,15-18,21-22H2,1-2H3
• InChIKey: JXMBKYZJUXCWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethanone
• 别名: N-[(4-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}-3-biphenylyl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3632536
• LogD (pH = 7.4): 5.374024
• Log P: 5.4287276
• 摩尔折射率: 154.3072 cm^3
• 极化性: 60.116318 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.63
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9