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

• ChemBase编号: 315276
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO2/c1-19(9-3-2-4-10-19)18(22)21-11-12-23-17(14-21)13-15-5-7-16(20)8-6-15/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: ZGTFXQAGJKQRAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.083678
• LogD (pH = 7.4): 4.083683
• Log P: 4.083683
• 摩尔折射率: 88.2912 cm^3
• 极化性: 34.36799 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: 3.97
• LOG S: -3.86
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3