4-cyclopentanecarbonyl-2-[(4-fluorophenyl)methyl]morpholine

• ChemBase编号: 600032
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: N1(C(=O)C2CCCC2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCC1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO2/c18-15-7-5-13(6-8-15)11-16-12-19(9-10-21-16)17(20)14-3-1-2-4-14/h5-8,14,16H,1-4,9-12H2
• InChIKey: GFIMDZRVOLQRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-2-[(4-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-cyclopentanecarbonyl-2-[(4-fluorophenyl)methyl]morpholine
• 别名: 4-(cyclopentylcarbonyl)-2-(4-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0830996
• LogD (pH = 7.4): 3.0831003
• Log P: 3.0831003
• 摩尔折射率: 79.1892 cm^3
• 极化性: 30.693695 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: 2.89
• LOG S: -3.46
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3