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

• ChemBase编号: 429463
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1c(Cl)cccc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1ccccc1Cl)C
• InChI: InChI=1S/C24H34ClN3O3/c1-26-10-12-28(13-11-26)17-21(29)18-31-24-14-22(30-3)9-8-20(24)16-27(2)15-19-6-4-5-7-23(19)25/h4-9,14,21,29H,10-13,15-18H2,1-3H3
• InChIKey: SJBCXGHCQUJWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7334589
• LogD (pH = 7.4): 2.2593515
• Log P: 3.163247
• 摩尔折射率: 126.9762 cm^3
• 极化性: 49.702595 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -1.0
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9