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

• ChemBase编号: 523076
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C1)c1cnccc1)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-25-9-11-26(12-10-25)17-22(28)18-29-23-6-4-19(5-7-23)14-27-15-21(16-27)20-3-2-8-24-13-20/h2-8,13,21-22,28H,9-12,14-18H2,1H3
• InChIKey: KUNHHPXJXNASAW-UHFFFAOYSA-N

名称和登记号

名称

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

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): -3.7048805
• LogD (pH = 7.4): -0.17173742
• Log P: 1.2762904
• 摩尔折射率: 116.3465 cm^3
• 极化性: 45.46619 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