4-[(4-fluoro-3-methylphenyl)methyl]-3-propylmorpholine

• ChemBase编号: 789722
• 分子式: C15H22FNO
• 平均质量: 251.3396832
• 单一同位素质量: 251.16854255
• SMILES: N1(Cc2cc(c(cc2)F)C)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C15H22FNO/c1-3-4-14-11-18-8-7-17(14)10-13-5-6-15(16)12(2)9-13/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3
• InChIKey: QUDPIGXVCWTKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-3-methylphenyl)methyl]-3-propylmorpholine
• IUPAC传统名: 4-[(4-fluoro-3-methylphenyl)methyl]-3-propylmorpholine
• 别名: 4-(4-fluoro-3-methylbenzyl)-3-propylmorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.075818
• LogD (pH = 7.4): 3.539769
• Log P: 3.7359316
• 摩尔折射率: 72.4766 cm^3
• 极化性: 27.960747 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.79
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4