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

• ChemBase编号: 652910
• 分子式: C26H30F3N3O3S2
• 平均质量: 553.6599096
• 单一同位素质量: 553.1680685
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H30F3N3O3S2/c1-30(20-24-8-4-16-36-24)19-21-5-2-7-23(17-21)35-15-14-31-10-12-32(13-11-31)37(33,34)25-9-3-6-22(18-25)26(27,28)29/h2-9,16-18H,10-15,19-20H2,1H3
• InChIKey: IDORAMKJPVDHKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6611067
• LogD (pH = 7.4): 3.9631345
• Log P: 4.9743977
• 摩尔折射率: 140.6305 cm^3
• 极化性: 54.041443 Å^3
• 极化表面积: 53.09 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: 6
• 质子供体: 0
• Log P: 5.6
• LOG S: -4.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9