{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 363558
• 分子式: C18H28FNO3
• 平均质量: 325.4182232
• 单一同位素质量: 325.20532198
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C18H28FNO3/c1-4-6-18(13-21)7-5-8-20(12-18)11-14-9-16(22-2)17(23-3)10-15(14)19/h9-10,21H,4-8,11-13H2,1-3H3
• InChIKey: IEBUETDQVMGPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: [1-(2-fluoro-4,5-dimethoxybenzyl)-3-propylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8563058
• LogD (pH = 7.4): 2.530925
• Log P: 2.943708
• 摩尔折射率: 89.7319 cm^3
• 极化性: 34.85748 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.18
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7