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

• ChemBase编号: 373472
• 分子式: C23H39N3O4
• 平均质量: 421.57346
• 单一同位素质量: 421.29405674
• SMILES: N1(CC(COc2c(cc(CN(C3CCOCC3)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(C1CCOCC1)C)O
• InChI: InChI=1S/C23H39N3O4/c1-4-25-9-11-26(12-10-25)17-21(27)18-30-22-6-5-19(15-23(22)28-3)16-24(2)20-7-13-29-14-8-20/h5-6,15,20-21,27H,4,7-14,16-18H2,1-3H3
• InChIKey: OHTJXTAFGZMWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078749
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8886333
• LogD (pH = 7.4): -1.6695788
• Log P: 1.1527233
• 摩尔折射率: 120.7829 cm^3
• 极化性: 47.41844 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.18
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 8