2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 854455
• 分子式: C29H29F3N4O2S2
• 平均质量: 586.6913696
• 单一同位素质量: 586.16840285
• SMILES: C(c1cc(N2CCN(C(=O)COc3c(cc(c4sccc4)cc3)CN(Cc3ncsc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)c1cccs1)Cc1cscn1
• InChI: InChI=1S/C29H29F3N4O2S2/c1-34(17-24-19-39-20-33-24)16-22-14-21(27-6-3-13-40-27)7-8-26(22)38-18-28(37)36-11-9-35(10-12-36)25-5-2-4-23(15-25)29(30,31)32/h2-8,13-15,19-20H,9-12,16-18H2,1H3
• InChIKey: OTONITHLMUWGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• 别名: N-methyl-1-[2-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-5-(2-thienyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine

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): 4.685844
• LogD (pH = 7.4): 5.359475
• Log P: 5.3805637
• 摩尔折射率: 152.6113 cm^3
• 极化性: 58.261433 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.55
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9