1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 552738
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C1(CC1)(NCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-27-12-14-28(15-13-27)18-22(29)19-31-24-16-23(30-2)9-8-20(24)17-26-25(10-11-25)21-6-4-3-5-7-21/h3-9,16,22,26,29H,10-15,17-19H2,1-2H3
• InChIKey: MANXOAHBSCVCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6066508
• LogD (pH = 7.4): 0.8955491
• Log P: 2.5654876
• 摩尔折射率: 123.9775 cm^3
• 极化性: 48.96016 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.76
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9