1-{3-[4-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 509712
• 分子式: C24H32F2N2O4
• 平均质量: 450.5186864
• 单一同位素质量: 450.23301395
• SMILES: c1(c(c(ccc1CNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)C)F)F
• Canonical SMILES: COc1cc(CNCc2ccc(c(c2F)F)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H32F2N2O4/c1-16-3-5-18(24(26)23(16)25)13-27-12-17-4-6-21(22(11-17)31-2)32-15-20(30)14-28-9-7-19(29)8-10-28/h3-6,11,19-20,27,29-30H,7-10,12-15H2,1-2H3
• InChIKey: KFEQBNOQJRJXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[(2,3-difluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(4-{[(2,3-difluoro-4-methylbenzyl)amino]methyl}-2-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6044958
• LogD (pH = 7.4): 0.8999735
• Log P: 2.4459198
• 摩尔折射率: 120.0249 cm^3
• 极化性: 46.21136 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.45
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9