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

• ChemBase编号: 659585
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2cc(F)ccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O3/c1-26-8-10-27(11-9-26)16-21(28)17-30-23-13-19(6-7-22(23)29-2)15-25-14-18-4-3-5-20(24)12-18/h3-7,12-13,21,25,28H,8-11,14-17H2,1-2H3
• InChIKey: RCPZPMLGOUYURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1182559
• LogD (pH = 7.4): 0.2884829
• Log P: 2.3188562
• 摩尔折射率: 117.0931 cm^3
• 极化性: 45.64841 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: 0.8
• LOG S: -1.83
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9