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

• ChemBase编号: 342984
• 分子式: C21H29F3N4O
• 平均质量: 410.4763696
• 单一同位素质量: 410.22934623
• SMILES: n1c(noc1CN(CC1CCN(CC(C)C)CC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(CN1CCC(CC1)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C21H29F3N4O/c1-15(2)12-28-10-8-16(9-11-28)13-27(3)14-19-25-20(26-29-19)17-4-6-18(7-5-17)21(22,23)24/h4-7,15-16H,8-14H2,1-3H3
• InChIKey: NJUVIFZLBHMOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9298804
• LogD (pH = 7.4): 1.719609
• Log P: 4.812008
• 摩尔折射率: 119.9419 cm^3
• 极化性: 41.10722 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: 4.45
• LOG S: -3.78
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6