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

• ChemBase编号: 582185
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(COc2cc(CN(Cc3ccncc3)CC)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C24H36N4O2/c1-3-26-12-14-28(15-13-26)19-23(29)20-30-24-7-5-6-22(16-24)18-27(4-2)17-21-8-10-25-11-9-21/h5-11,16,23,29H,3-4,12-15,17-20H2,1-2H3
• InChIKey: TUEISSVPHSHSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.252572
• LogD (pH = 7.4): 0.2901672
• Log P: 2.2128172
• 摩尔折射率: 123.0485 cm^3
• 极化性: 48.121075 Å^3
• 极化表面积: 52.07 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: 1.6
• LOG S: -1.05
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9