1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 445667
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(OC)ccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCc1cccc(c1)OC)O
• InChI: InChI=1S/C25H37N3O4/c1-4-27-10-12-28(13-11-27)18-22(29)19-32-24-9-8-21(15-25(24)31-3)17-26-16-20-6-5-7-23(14-20)30-2/h5-9,14-15,22,26,29H,4,10-13,16-19H2,1-3H3
• InChIKey: HNRYTFFGTBLGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[(3-methoxyphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(2-methoxy-4-{[(3-methoxybenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2860088
• LogD (pH = 7.4): 0.07660927
• Log P: 2.375291
• 摩尔折射率: 128.0885 cm^3
• 极化性: 50.358837 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.65
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9