N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 672770
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1c(n(nc1C)CCNC1CCN(c2ncc(C(F)(F)F)cc2)CC1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N6/c1-12-23-13(2)26(24-12)10-7-21-15-5-8-25(9-6-15)16-4-3-14(11-22-16)17(18,19)20/h3-4,11,15,21H,5-10H2,1-2H3
• InChIKey: GLBFCJLRJNSXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-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): -1.2236619
• LogD (pH = 7.4): -0.022905601
• Log P: 2.2874303
• 摩尔折射率: 106.0049 cm^3
• 极化性: 34.327816 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.07
• LOG S: -2.65
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6