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

• ChemBase编号: 342455
• 分子式: C23H31F2N3O3
• 平均质量: 435.5073464
• 单一同位素质量: 435.23334831
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2cc(c(cc2)F)F)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H31F2N3O3/c1-27-7-9-28(10-8-27)15-19(29)16-31-23-12-18(4-6-22(23)30-2)14-26-13-17-3-5-20(24)21(25)11-17/h3-6,11-12,19,26,29H,7-10,13-16H2,1-2H3
• InChIKey: CNMVCZKKQJWEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.875104
• LogD (pH = 7.4): 0.5825199
• Log P: 2.4615583
• 摩尔折射率: 117.3095 cm^3
• 极化性: 45.32938 Å^3
• 极化表面积: 57.2 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: 0.88
• LOG S: -2.15
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9