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

• ChemBase编号: 517082
• 分子式: C25H43N3O4
• 平均质量: 449.62662
• 单一同位素质量: 449.32535687
• SMILES: N1(CC(COc2c(cc(CN(CCC3CCOCC3)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(CCC1CCOCC1)C)O
• InChI: InChI=1S/C25H43N3O4/c1-4-27-11-13-28(14-12-27)19-23(29)20-32-24-6-5-22(17-25(24)30-3)18-26(2)10-7-21-8-15-31-16-9-21/h5-6,17,21,23,29H,4,7-16,18-20H2,1-3H3
• InChIKey: KNYOGJHNPOEOSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0227175
• LogD (pH = 7.4): -0.7431906
• Log P: 1.979939
• 摩尔折射率: 130.2789 cm^3
• 极化性: 51.102066 Å^3
• 极化表面积: 57.64 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: 1
• Log P: 1.32
• LOG S: -0.97
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10