N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 701789
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(n(cnn1)CCC)CNC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N6/c1-2-7-26-12-23-24-16(26)11-21-14-5-8-25(9-6-14)15-4-3-13(10-22-15)17(18,19)20/h3-4,10,12,14,21H,2,5-9,11H2,1H3
• InChIKey: FDVBMAQQYRWFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6085401
• LogD (pH = 7.4): 1.2834265
• Log P: 1.8014058
• 摩尔折射率: 96.0532 cm^3
• 极化性: 34.481266 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7