1-[4-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 349034
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: N1(CC(COc2ccc(cc2)CNCc2c(ccc(c2)F)C)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C23H32FN3O2/c1-18-3-6-21(24)13-20(18)15-25-14-19-4-7-23(8-5-19)29-17-22(28)16-27-11-9-26(2)10-12-27/h3-8,13,22,25,28H,9-12,14-17H2,1-2H3
• InChIKey: MVDJKQREWZGRQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5874119
• LogD (pH = 7.4): 0.73501486
• Log P: 2.989949
• 摩尔折射率: 115.6711 cm^3
• 极化性: 44.8919 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.12
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9