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

• ChemBase编号: 471661
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: N1(CC(COc2cc(CN(CCN3CCCC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CCN1CCCC1)C)O
• InChI: InChI=1S/C23H40N4O2/c1-3-25-13-15-27(16-14-25)19-22(28)20-29-23-8-6-7-21(17-23)18-24(2)11-12-26-9-4-5-10-26/h6-8,17,22,28H,3-5,9-16,18-20H2,1-2H3
• InChIKey: WMSNBYXMMDNYQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.0789385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5557704
• LogD (pH = 7.4): -1.3684489
• Log P: 1.7736504
• 摩尔折射率: 121.4043 cm^3
• 极化性: 47.59135 Å^3
• 极化表面积: 42.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: 0.24
• 极化表面积: 42.42 Å^2