dimethyl({[4-methyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 649736
• 分子式: C19H26F3N5
• 平均质量: 381.4384496
• 单一同位素质量: 381.21403052
• SMILES: n1(c(nnc1C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N5/c1-25(2)13-17-23-24-18(26(17)3)14-8-10-27(11-9-14)12-15-6-4-5-7-16(15)19(20,21)22/h4-7,14H,8-13H2,1-3H3
• InChIKey: RRZDHCVUMGXYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0971323
• LogD (pH = 7.4): 1.6755694
• Log P: 2.3445756
• 摩尔折射率: 102.7487 cm^3
• 极化性: 37.43198 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.88
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6