1-{3-[3-({[(2,4-difluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 783589
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(CC(COc2cc(CNCc3c(cc(cc3)F)F)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCc1ccc(cc1F)F
• InChI: InChI=1S/C22H28F2N2O3/c23-18-5-4-17(22(24)11-18)13-25-12-16-2-1-3-21(10-16)29-15-20(28)14-26-8-6-19(27)7-9-26/h1-5,10-11,19-20,25,27-28H,6-9,12-15H2
• InChIKey: KOWFBKKCEVLLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({[(2,4-difluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({[(2,4-difluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(3-{[(2,4-difluorobenzyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0840516
• LogD (pH = 7.4): 0.4184024
• Log P: 2.0901694
• 摩尔折射率: 108.5205 cm^3
• 极化性: 41.91132 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -3.76
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9