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

• ChemBase编号: 334846
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(ccc(c2)F)C)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2cc(F)ccc2C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33FN2O4/c1-17-3-5-20(25)12-19(17)14-26-13-18-4-6-23(24(11-18)30-2)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: ULGQKIWZCPLZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2325103
• LogD (pH = 7.4): 0.15104626
• Log P: 2.3032176
• 摩尔折射率: 119.8085 cm^3
• 极化性: 46.514072 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: 1.31
• LOG S: -3.04
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9