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

• ChemBase编号: 346026
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2c(C)cccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1ccccc1C
• InChI: InChI=1S/C24H35N3O3/c1-19-6-4-5-7-21(19)16-25-15-20-8-9-23(29-3)24(14-20)30-18-22(28)17-27-12-10-26(2)11-13-27/h4-9,14,22,25,28H,10-13,15-18H2,1-3H3
• InChIKey: UKBZDDJXMUEPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9025915
• LogD (pH = 7.4): 0.3508745
• Log P: 2.6895757
• 摩尔折射率: 121.9179 cm^3
• 极化性: 47.77332 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: 1.11
• LOG S: -1.82
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9