1-[5-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 330357
• 分子式: C23H30F2N2O3
• 平均质量: 420.4927064
• 单一同位素质量: 420.22244927
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCc1cc(c(cc1)F)F)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H30F2N2O3/c1-29-22-8-6-18(14-26-13-17-5-7-20(24)21(25)11-17)12-23(22)30-16-19(28)15-27-9-3-2-4-10-27/h5-8,11-12,19,26,28H,2-4,9-10,13-16H2,1H3
• InChIKey: BVAUKCJFARKTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(3,4-difluorobenzyl)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): -2.3411324
• LogD (pH = 7.4): 1.0475318
• Log P: 3.464805
• 摩尔折射率: 113.4014 cm^3
• 极化性: 43.80007 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: 3.02
• LOG S: -3.71
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9