1-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 669673
• 分子式: C23H30F2N2O3
• 平均质量: 420.4927064
• 单一同位素质量: 420.22244927
• SMILES: c1(c(ccc(c1)F)F)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C23H30F2N2O3/c1-29-22-8-5-17(13-26-14-18-12-19(24)6-7-21(18)25)11-23(22)30-16-20(28)15-27-9-3-2-4-10-27/h5-8,11-12,20,26,28H,2-4,9-10,13-16H2,1H3
• InChIKey: BMMGKIZZNQCDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(2,5-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9218339
• LogD (pH = 7.4): 1.5059417
• Log P: 3.464805
• 摩尔折射率: 113.4014 cm^3
• 极化性: 43.802467 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9