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

• ChemBase编号: 316811
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2ccc(CN(CCC3CCOCC3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O)CCC1CCOCC1
• InChI: InChI=1S/C23H39N3O3/c1-24-11-13-26(14-12-24)18-22(27)19-29-23-5-3-21(4-6-23)17-25(2)10-7-20-8-15-28-16-9-20/h3-6,20,22,27H,7-19H2,1-2H3
• InChIKey: IBZDQPAFPDZKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1700535
• LogD (pH = 7.4): -1.0238434
• Log P: 1.7808022
• 摩尔折射率: 119.0671 cm^3
• 极化性: 46.745033 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: 1.05
• LOG S: -0.7
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10