4-cyclopentanecarbonyl-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 374693
• 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)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H22FNO2/c18-15-7-3-4-13(10-15)11-16-12-19(8-9-21-16)17(20)14-5-1-2-6-14/h3-4,7,10,14,16H,1-2,5-6,8-9,11-12H2
• InChIKey: SKEGUFQIRYTHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-cyclopentanecarbonyl-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-(cyclopentylcarbonyl)-2-(3-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: 30.693686 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: -3.43
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3