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

• ChemBase编号: 627933
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(COc2cc(CNCCCc3cnccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCCc1cccnc1)O
• InChI: InChI=1S/C24H36N4O2/c1-2-27-12-14-28(15-13-27)19-23(29)20-30-24-9-3-6-22(16-24)18-26-11-5-8-21-7-4-10-25-17-21/h3-4,6-7,9-10,16-17,23,26,29H,2,5,8,11-15,18-20H2,1H3
• InChIKey: GUWWUCOUTFVGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9936745
• LogD (pH = 7.4): -1.0679659
• Log P: 2.206191
• 摩尔折射率: 122.3612 cm^3
• 极化性: 48.04671 Å^3
• 极化表面积: 60.86 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: 1.31
• LOG S: -1.9
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 11