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

• ChemBase编号: 657675
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: C1(CN(Cc2c(cc(cc2)OC)F)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1F)OC)CN(C)C
• InChI: InChI=1S/C17H27FN2O2/c1-19(2)11-17(13-21)7-4-8-20(12-17)10-14-5-6-15(22-3)9-16(14)18/h5-6,9,21H,4,7-8,10-13H2,1-3H3
• InChIKey: CAZDMZRBDCQGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0323715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3263354
• LogD (pH = 7.4): -0.17754845
• Log P: 1.6402173
• 摩尔折射率: 87.5682 cm^3
• 极化性: 33.85481 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.71
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6