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

• ChemBase编号: 654881
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: N1(CC(COc2cc(CNCC3CCN(CC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCC1CCN(CC1)C)O
• InChI: InChI=1S/C23H40N4O2/c1-3-26-11-13-27(14-12-26)18-22(28)19-29-23-6-4-5-21(15-23)17-24-16-20-7-9-25(2)10-8-20/h4-6,15,20,22,24,28H,3,7-14,16-19H2,1-2H3
• InChIKey: CPNYUVQSLHIHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.8519645
• LogD (pH = 7.4): -3.9448438
• Log P: 1.4535674
• 摩尔折射率: 120.8186 cm^3
• 极化性: 47.59138 Å^3
• 极化表面积: 51.21 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: 2
• Log P: 0.84
• LOG S: -0.53
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 9