4-(2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 359170
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: c1(CN2C(CCN3CCOCC3)CCCC2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CCCCC2CCN2CCOCC2)c(cc1OC)F
• InChI: InChI=1S/C20H31FN2O3/c1-24-19-13-16(18(21)14-20(19)25-2)15-23-7-4-3-5-17(23)6-8-22-9-11-26-12-10-22/h13-14,17H,3-12,15H2,1-2H3
• InChIKey: CVHBSEXHWYJHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-{2-[1-(2-fluoro-4,5-dimethoxybenzyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81952167
• LogD (pH = 7.4): 1.5239489
• Log P: 2.512239
• 摩尔折射率: 101.5147 cm^3
• 极化性: 39.410084 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.89
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7