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

• ChemBase编号: 689645
• 分子式: C22H28F2N2O3
• 平均质量: 406.4661264
• 单一同位素质量: 406.20679921
• SMILES: N1(CC(COc2cc(CNCc3cc(c(cc3)F)F)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N2O3/c23-21-5-4-17(11-22(21)24)13-25-12-16-2-1-3-20(10-16)29-15-19(28)14-26-8-6-18(27)7-9-26/h1-5,10-11,18-19,25,27-28H,6-9,12-15H2
• InChIKey: IYJGPIJJSKFNFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045901
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4358926
• LogD (pH = 7.4): 0.0016752564
• Log P: 2.0901694
• 摩尔折射率: 108.5205 cm^3
• 极化性: 41.909325 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: 1.06
• LOG S: -3.09
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9