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

• ChemBase编号: 456770
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: n1nc(cn1CC1CCN(c2cc(C(F)(F)F)ccn2)CC1)C1CC1
• Canonical SMILES: FC(c1ccnc(c1)N1CCC(CC1)Cn1nnc(c1)C1CC1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)14-3-6-21-16(9-14)24-7-4-12(5-8-24)10-25-11-15(22-23-25)13-1-2-13/h3,6,9,11-13H,1-2,4-5,7-8,10H2
• InChIKey: RYEXXCFANABOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9097621
• LogD (pH = 7.4): 3.543336
• Log P: 3.564557
• 摩尔折射率: 100.207 cm^3
• 极化性: 32.178223 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4