4-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 653218
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H21FN4O/c19-16-3-1-15(2-4-16)17-5-6-23(17)13-14-11-20-18(21-12-14)22-7-9-24-10-8-22/h1-4,11-12,17H,5-10,13H2
• InChIKey: PGMGDSXYKLUKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2036611
• LogD (pH = 7.4): 2.3048475
• Log P: 2.3748386
• 摩尔折射率: 92.1097 cm^3
• 极化性: 34.42399 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.69
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4