1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 699255
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(CC(COc2cc(CNCCc3nc(ccc3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1cccc(n1)C)O
• InChI: InChI=1S/C24H36N4O2/c1-3-27-12-14-28(15-13-27)18-23(29)19-30-24-9-5-7-21(16-24)17-25-11-10-22-8-4-6-20(2)26-22/h4-9,16,23,25,29H,3,10-15,17-19H2,1-2H3
• InChIKey: PMIYFNZSBNJNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[3-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.043967
• LogD (pH = 7.4): -1.0581123
• Log P: 1.922816
• 摩尔折射率: 121.7739 cm^3
• 极化性: 47.968567 Å^3
• 极化表面积: 60.86 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: 2
• Log P: 1.43
• LOG S: -2.31
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 10