1-[5-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 533511
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccc(F)cc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H34FN3O3/c1-26-10-12-28(13-11-26)17-22(29)18-31-24-14-20(6-9-23(24)30-3)16-27(2)15-19-4-7-21(25)8-5-19/h4-9,14,22,29H,10-13,15-18H2,1-3H3
• InChIKey: CFRSGMLFOVFGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[(4-fluorobenzyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4213433
• LogD (pH = 7.4): 1.123229
• Log P: 2.7019043
• 摩尔折射率: 122.3878 cm^3
• 极化性: 47.48888 Å^3

Provided by Chembridge

• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.25