methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 487840
• 分子式: C20H27F3N4O
• 平均质量: 396.4497896
• 单一同位素质量: 396.21369616
• SMILES: n1c(noc1C)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1noc(n1)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O/c1-15-24-19(25-28-15)14-26(2)12-17-6-4-9-27(13-17)10-8-16-5-3-7-18(11-16)20(21,22)23/h3,5,7,11,17H,4,6,8-10,12-14H2,1-2H3
• InChIKey: DQTRMVACQGXVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15831569
• LogD (pH = 7.4): 1.7472584
• Log P: 3.7902327
• 摩尔折射率: 104.6798 cm^3
• 极化性: 38.48281 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.74
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8