methyl(quinolin-6-ylmethyl){[4-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine

• ChemBase编号: 859858
• 分子式: C31H33F3N4O3S
• 平均质量: 598.6789296
• 单一同位素质量: 598.2225466
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H33F3N4O3S/c1-36(23-25-10-13-29-26(21-25)5-4-14-35-29)22-24-8-11-27(12-9-24)41-20-19-37-15-17-38(18-16-37)42(39,40)30-7-3-2-6-28(30)31(32,33)34/h2-14,21H,15-20,22-23H2,1H3
• InChIKey: MNBCDCOZVFKUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl){[4-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl){[4-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(6-quinolinyl)-N-{4-[2-(4-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-piperazinyl)ethoxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7033347
• LogD (pH = 7.4): 3.9481182
• Log P: 5.219171
• 摩尔折射率: 157.6619 cm^3
• 极化性: 61.885956 Å^3
• 极化表面积: 65.98 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: 7
• 质子供体: 0
• Log P: 5.34
• LOG S: -4.45
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9