N-cyclohexyl-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 453162
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C1CCCCC1)C1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CNCCO1)C1CCCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-15-8-6-14(7-9-15)13-21(16-4-2-1-3-5-16)18(22)17-12-20-10-11-23-17/h6-9,16-17,20H,1-5,10-13H2
• InChIKey: AOQHQIHIBJEGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• 别名: N-cyclohexyl-N-(4-fluorobenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.923212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39209723
• LogD (pH = 7.4): 2.0884864
• Log P: 2.5854158
• 摩尔折射率: 87.0566 cm^3
• 极化性: 34.057514 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4