2-[(4-fluorophenyl)methyl]-4-(1-methylcyclopropanecarbonyl)morpholine

• ChemBase编号: 527246
• 分子式: C16H20FNO2
• 平均质量: 277.3339032
• 单一同位素质量: 277.14780711
• SMILES: N1(C(=O)C2(CC2)C)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO2/c1-16(6-7-16)15(19)18-8-9-20-14(11-18)10-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
• InChIKey: YUSWLNZVXROMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-(1-methylcyclopropanecarbonyl)morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-(1-methylcyclopropanecarbonyl)morpholine
• 别名: 2-(4-fluorobenzyl)-4-[(1-methylcyclopropyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7499764
• LogD (pH = 7.4): 2.749977
• Log P: 2.749977
• 摩尔折射率: 74.4882 cm^3
• 极化性: 28.858154 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.96
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3