4-(1-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethyl)morpholine

• ChemBase编号: 749481
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nccc(n1)CCC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C19H22F3N3O/c1-14(25-10-12-26-13-11-25)15-2-4-16(5-3-15)18-23-9-7-17(24-18)6-8-19(20,21)22/h2-5,7,9,14H,6,8,10-13H2,1H3
• InChIKey: YOMGGNMCFDUAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.969515
• LogD (pH = 7.4): 3.539732
• Log P: 3.8140478
• 摩尔折射率: 104.7721 cm^3
• 极化性: 35.941597 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: 2.65
• LOG S: -3.12
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5