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

• ChemBase编号: 432855
• 分子式: C23H42N4O2
• 平均质量: 406.60518
• 单一同位素质量: 406.3307766
• SMILES: N1(CC(COc2cc(CNCC(CN(C)C)(C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCC(CN(C)C)(C)C)O
• InChI: InChI=1S/C23H42N4O2/c1-6-26-10-12-27(13-11-26)16-21(28)17-29-22-9-7-8-20(14-22)15-24-18-23(2,3)19-25(4)5/h7-9,14,21,24,28H,6,10-13,15-19H2,1-5H3
• InChIKey: SBIBAOPXBRZVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-3-(4-ethyl-1-piperazinyl)-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): -6.1345057
• LogD (pH = 7.4): -1.9449873
• Log P: 2.01644
• 摩尔折射率: 122.1933 cm^3
• 极化性: 48.32619 Å^3
• 极化表面积: 51.21 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -0.2
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 10