N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 317565
• 分子式: C21H29F3N4O
• 平均质量: 410.4763696
• 单一同位素质量: 410.22934623
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O/c1-19(2)11-16(12-20(3,4)27-19)28(5)13-18-25-17(26-29-18)10-14-7-6-8-15(9-14)21(22,23)24/h6-9,16,27H,10-13H2,1-5H3
• InChIKey: LOQRUELIVAWFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.18197042
• LogD (pH = 7.4): 0.8568468
• Log P: 3.845522
• 摩尔折射率: 108.1342 cm^3
• 极化性: 40.377907 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.74
• LOG S: -4.33
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5