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

• ChemBase编号: 357077
• 分子式: C18H26FNO3
• 平均质量: 323.4023432
• 单一同位素质量: 323.18967192
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C18H26FNO3/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/h4,9-10,21H,1,5-8,11-13H2,2-3H3
• InChIKey: GEEOTHDYGSBHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5343167
• LogD (pH = 7.4): 2.215262
• Log P: 2.63972
• 摩尔折射率: 89.776 cm^3
• 极化性: 34.612904 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: 2.68
• LOG S: -2.84
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7