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

• ChemBase编号: 446919
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(CC(COc2cc(CN(CCC3CCOCC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CCC1CCOCC1)C)O
• InChI: InChI=1S/C24H41N3O3/c1-3-26-11-13-27(14-12-26)19-23(28)20-30-24-6-4-5-22(17-24)18-25(2)10-7-21-8-15-29-16-9-21/h4-6,17,21,23,28H,3,7-16,18-20H2,1-2H3
• InChIKey: KMXRDXKWDGJMDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9297097
• LogD (pH = 7.4): -0.72187275
• Log P: 2.1376102
• 摩尔折射率: 123.8157 cm^3
• 极化性: 48.588497 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.02
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10