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

• ChemBase编号: 525784
• 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)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccc(cc1)F)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H33FN2O4/c1-26(14-18-3-5-20(25)6-4-18)15-19-13-23(30-2)7-8-24(19)31-17-22(29)16-27-11-9-21(28)10-12-27/h3-8,13,21-22,28-29H,9-12,14-17H2,1-2H3
• InChIKey: LNZLVUOBUIMFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4557533
• LogD (pH = 7.4): 0.9303427
• Log P: 2.1728442
• 摩尔折射率: 120.062 cm^3
• 极化性: 46.587933 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 2.29
• LOG S: -2.08
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9