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

• ChemBase编号: 686659
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C1)c1ncccc1)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C23H32N4O2/c1-25-10-12-26(13-11-25)17-21(28)18-29-22-7-5-19(6-8-22)14-27-15-20(16-27)23-4-2-3-9-24-23/h2-9,20-21,28H,10-18H2,1H3
• InChIKey: KLJMRMRMYHXVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-(4-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-(4-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(4-methylpiperazin-1-yl)-3-{4-[(3-pyridin-2-ylazetidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2209313
• LogD (pH = 7.4): 0.26996753
• Log P: 1.598478
• 摩尔折射率: 115.8164 cm^3
• 极化性: 45.467068 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -0.39
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8