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

• ChemBase编号: 593267
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(COc2ccc(CN(Cc3cnccc3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)17-21(27)18-28-22-7-5-19(6-8-22)15-25(2)16-20-4-3-9-23-14-20/h3-9,14,21,27H,10-13,15-18H2,1-2H3
• InChIKey: GSMDZDHSUBHWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-methyl-1-piperazinyl)-3-(4-{[methyl(3-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): -3.5544758
• LogD (pH = 7.4): -0.01748285
• Log P: 1.4992012
• 摩尔折射率: 113.5513 cm^3
• 极化性: 44.432205 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.26
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9