methyl(1,3-thiazol-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 781890
• 分子式: C20H26F3N3S
• 平均质量: 397.5007496
• 单一同位素质量: 397.17995351
• SMILES: C(c1cc(CCN2CCC(CN(Cc3nccs3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1nccs1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3S/c1-25(15-19-24-8-12-27-19)14-17-6-10-26(11-7-17)9-5-16-3-2-4-18(13-16)20(21,22)23/h2-4,8,12-13,17H,5-7,9-11,14-15H2,1H3
• InChIKey: YKQILOXRJNTPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,3-thiazol-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: methyl(1,3-thiazol-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: N-methyl-1-(1,3-thiazol-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.304249
• LogD (pH = 7.4): 1.819661
• Log P: 4.0249915
• 摩尔折射率: 104.7465 cm^3
• 极化性: 39.339146 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.92
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8