4-{[2-(4-cyclopropanecarbonyl-2-fluorophenyl)phenyl]methyl}morpholine

• ChemBase编号: 685221
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: c1(c2c(CN3CCOCC3)cccc2)c(cc(C(=O)C2CC2)cc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1CN1CCOCC1)C1CC1
• InChI: InChI=1S/C21H22FNO2/c22-20-13-16(21(24)15-5-6-15)7-8-19(20)18-4-2-1-3-17(18)14-23-9-11-25-12-10-23/h1-4,7-8,13,15H,5-6,9-12,14H2
• InChIKey: HKNBZVKILLMRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-cyclopropanecarbonyl-2-fluorophenyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(4-cyclopropanecarbonyl-2-fluorophenyl)phenyl]methyl}morpholine
• 别名: cyclopropyl[2-fluoro-2'-(morpholin-4-ylmethyl)biphenyl-4-yl]methanone

理论计算性质

JChem

• Acid pKa: 17.676666
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.139452
• LogD (pH = 7.4): 3.8030314
• Log P: 3.8235133
• 摩尔折射率: 96.8298 cm^3
• 极化性: 38.316025 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.56
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5