4-{1-[(4-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}morpholine

• ChemBase编号: 549729
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(Cc2c(cc(cc2)F)OC)CC(N2CCOCC2)CCC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H25FN2O2/c1-21-17-11-15(18)5-4-14(17)12-19-6-2-3-16(13-19)20-7-9-22-10-8-20/h4-5,11,16H,2-3,6-10,12-13H2,1H3
• InChIKey: OATVXSSXQAECQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(4-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}morpholine
• 别名: 4-[1-(4-fluoro-2-methoxybenzyl)-3-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39486817
• LogD (pH = 7.4): 1.3968948
• Log P: 2.165382
• 摩尔折射率: 85.5851 cm^3
• 极化性: 33.202866 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -0.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3