methyl(thiophen-2-ylmethyl){[3-({1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 335689
• 分子式: C25H27F3N2O3S2
• 平均质量: 524.6186896
• 单一同位素质量: 524.14151939
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3sccc3)C)ccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O3S2/c1-29(18-23-6-3-15-34-23)17-19-4-2-5-22(16-19)33-21-11-13-30(14-12-21)35(31,32)24-9-7-20(8-10-24)25(26,27)28/h2-10,15-16,21H,11-14,17-18H2,1H3
• InChIKey: YRPBBDFLDZCUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(thiophen-2-ylmethyl){[3-({1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: methyl(thiophen-2-ylmethyl){[3-({1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: N-methyl-1-(2-thienyl)-N-{3-[(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)oxy]benzyl}methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 4.139298
• Log P: 5.13544
• 摩尔折射率: 132.0124 cm^3
• 极化性: 50.684658 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3712375

Provided by Chembridge

• Log P: 5.0
• LOG S: -5.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0