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

• ChemBase编号: 393064
• 分子式: C30H30F3N3O3S
• 平均质量: 569.6377096
• 单一同位素质量: 569.1959975
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H30F3N3O3S/c1-35(21-23-10-13-28-24(19-23)5-4-16-34-28)20-22-8-11-25(12-9-22)39-26-14-17-36(18-15-26)40(37,38)29-7-3-2-6-27(29)30(31,32)33/h2-13,16,19,26H,14-15,17-18,20-21H2,1H3
• InChIKey: XYIKLXRXLXKSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3884847
• LogD (pH = 7.4): 4.1235137
• Log P: 5.380213
• 摩尔折射率: 149.0438 cm^3
• 极化性: 58.520554 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7