4-{3-[2-(4-fluorophenyl)azetidin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase编号: 753802
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CC1)c1ccc(cc1)F)CC(CN1CCOCC1)(C)C
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O/c1-18(2,13-20-9-11-22-12-10-20)14-21-8-7-17(21)15-3-5-16(19)6-4-15/h3-6,17H,7-14H2,1-2H3
• InChIKey: SKWBQKGJPBSXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)azetidin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)azetidin-1-yl]-2,2-dimethylpropyl}morpholine
• 别名: 4-{3-[2-(4-fluorophenyl)azetidin-1-yl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66640776
• LogD (pH = 7.4): 1.6735885
• Log P: 2.8373253
• 摩尔折射率: 88.102 cm^3
• 极化性: 34.359245 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.34
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5