3-methoxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 347008
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H23F3N4O2/c1-11(2)12-10-13(16(17,18)19)21-15(20-12)23-7-5-22(6-8-23)14(24)4-9-25-3/h10-11H,4-9H2,1-3H3
• InChIKey: DKAUUMYAIWUXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-methoxypropan-1-one
• 别名: 4-isopropyl-2-[4-(3-methoxypropanoyl)-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): 2.610951
• LogD (pH = 7.4): 2.6120474
• Log P: 2.6120615
• 摩尔折射率: 87.9656 cm^3
• 极化性: 32.25802 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6