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

• ChemBase编号: 474503
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(F)cccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2ccccc2F)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H31FN2O4/c1-29-23-12-17(13-25-14-18-4-2-3-5-21(18)24)6-7-22(23)30-16-20(28)15-26-10-8-19(27)9-11-26/h2-7,12,19-20,25,27-28H,8-11,13-16H2,1H3
• InChIKey: XQDLKMSWXASQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4027848
• LogD (pH = 7.4): 0.102355115
• Log P: 1.7897964
• 摩尔折射率: 114.7673 cm^3
• 极化性: 44.751675 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: 0.86
• LOG S: -2.67
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9