2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 506745
• 分子式: C16H20F3N5
• 平均质量: 339.3587096
• 单一同位素质量: 339.16708033
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: CC(n1ccnc1C1CCN(CC1)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5/c1-11(2)24-10-7-20-14(24)12-4-8-23(9-5-12)15-21-6-3-13(22-15)16(17,18)19/h3,6-7,10-12H,4-5,8-9H2,1-2H3
• InChIKey: HCZCPLQZKQSMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4213455
• LogD (pH = 7.4): 3.2399695
• Log P: 3.3716202
• 摩尔折射率: 85.9544 cm^3
• 极化性: 31.058811 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4