4-methyl-2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 566442
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC1CCOC1
• InChI: InChI=1S/C15H21F3N4O/c1-11-8-13(15(16,17)18)20-14(19-11)22-5-3-21(4-6-22)9-12-2-7-23-10-12/h8,12H,2-7,9-10H2,1H3
• InChIKey: PAJGOMPCWLTBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(tetrahydro-3-furanylmethyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43478146
• LogD (pH = 7.4): 1.3356342
• Log P: 2.0975287
• 摩尔折射率: 81.9339 cm^3
• 极化性: 29.93828 Å^3
• 极化表面积: 41.49 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: 2.39
• LOG S: -2.64
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4