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

• ChemBase编号: 579595
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C1(CC1)(NCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNC1(CC1)c1ccccc1)O
• InChI: InChI=1S/C25H35N3O2/c1-2-27-13-15-28(16-14-27)19-23(29)20-30-24-10-6-7-21(17-24)18-26-25(11-12-25)22-8-4-3-5-9-22/h3-10,17,23,26,29H,2,11-16,18-20H2,1H3
• InChIKey: WDQCDQZOEDHFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5983553
• LogD (pH = 7.4): 0.7658011
• Log P: 3.0799668
• 摩尔折射率: 122.2629 cm^3
• 极化性: 48.3048 Å^3
• 极化表面积: 47.97 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: 2
• Log P: 1.83
• LOG S: -2.33
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9