4-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 413321
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: C(=O)(N1CCN(c2nc(C(F)(F)F)ncc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O2/c15-14(16,17)12-18-2-1-11(19-12)20-3-5-21(6-4-20)13(23)22-7-9-24-10-8-22/h1-2H,3-10H2
• InChIKey: LHECUJHTYWXBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl}morpholine
• 别名: 4-({4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4966778
• LogD (pH = 7.4): 1.4967196
• Log P: 1.4967202
• 摩尔折射率: 80.9649 cm^3
• 极化性: 29.200727 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2