4-{4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carbonyl}morpholine

• ChemBase编号: 585941
• 分子式: C17H24F3N5O2
• 平均质量: 387.3999696
• 单一同位素质量: 387.18820969
• SMILES: n1c(nc(cc1N1CC(C(=O)N2CCOCC2)NCC1)C(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)C1NCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H24F3N5O2/c1-11(2)12-9-14(23-16(22-12)17(18,19)20)25-4-3-21-13(10-25)15(26)24-5-7-27-8-6-24/h9,11,13,21H,3-8,10H2,1-2H3
• InChIKey: GAACLGAXLCCDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carbonyl}morpholine
• 别名: 4-({4-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.805546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5169539
• LogD (pH = 7.4): 2.072967
• Log P: 2.339517
• 摩尔折射率: 94.1673 cm^3
• 极化性: 34.897186 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.35
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4