2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 759160
• 分子式: C14H17F3N6
• 平均质量: 326.3201896
• 单一同位素质量: 326.14667923
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6/c1-22-9-19-21-12(22)8-10-3-6-23(7-4-10)13-18-5-2-11(20-13)14(15,16)17/h2,5,9-10H,3-4,6-8H2,1H3
• InChIKey: MGYQLEUBGMEUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8249401
• LogD (pH = 7.4): 1.8263687
• Log P: 1.8263869
• 摩尔折射率: 81.5783 cm^3
• 极化性: 28.448814 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3