1-{3-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 486187
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCc1c(ccc(c1)F)C
• Canonical SMILES: COc1ccc(c(c1)CNCc1cc(F)ccc1C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33FN2O4/c1-17-3-4-20(25)11-18(17)13-26-14-19-12-23(30-2)5-6-24(19)31-16-22(29)15-27-9-7-21(28)8-10-27/h3-6,11-12,21-22,26,28-29H,7-10,13-16H2,1-2H3
• InChIKey: CUGVICLSSMUPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(2-{[(5-fluoro-2-methylbenzyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.976888
• LogD (pH = 7.4): 0.5250645
• Log P: 2.3032176
• 摩尔折射率: 119.8085 cm^3
• 极化性: 46.511883 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: 1.66
• LOG S: -2.75
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9