4-({2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methyl)morpholine

• ChemBase编号: 821489
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: FC(CCc1ccnc(n1)c1ccccc1CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)7-5-15-6-8-22-17(23-15)16-4-2-1-3-14(16)13-24-9-11-25-12-10-24/h1-4,6,8H,5,7,9-13H2
• InChIKey: KMACXRYOFFKJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methyl)morpholine
• 别名: 4-{2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9356773
• LogD (pH = 7.4): 3.2701993
• Log P: 3.4035532
• 摩尔折射率: 100.3533 cm^3
• 极化性: 34.115265 Å^3
• 极化表面积: 38.25 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: 2.31
• LOG S: -2.73
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5