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

• ChemBase编号: 365794
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCc1c(F)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccccc1F
• InChI: InChI=1S/C23H31FN2O3/c1-28-22-10-9-18(14-25-15-19-7-3-4-8-21(19)24)13-23(22)29-17-20(27)16-26-11-5-2-6-12-26/h3-4,7-10,13,20,25,27H,2,5-6,11-12,14-17H2,1H3
• InChIKey: SFYDCLJQDWDMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2589455
• LogD (pH = 7.4): 1.1733749
• Log P: 3.3221028
• 摩尔折射率: 113.185 cm^3
• 极化性: 44.120445 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: 2.95
• LOG S: -3.29
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9