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

• ChemBase编号: 587930
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(CC(COc2cc(CN(CC(C)(C)C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC(C)(C)C)C)O
• InChI: InChI=1S/C22H39N3O2/c1-6-24-10-12-25(13-11-24)16-20(26)17-27-21-9-7-8-19(14-21)15-23(5)18-22(2,3)4/h7-9,14,20,26H,6,10-13,15-18H2,1-5H3
• InChIKey: GQXFXYWZOTVPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2,2-dimethylpropyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[(2,2-dimethylpropyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(3-{[(2,2-dimethylpropyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1142578
• LogD (pH = 7.4): 0.057601918
• Log P: 2.9715126
• 摩尔折射率: 113.9865 cm^3
• 极化性: 44.95764 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.69
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10