1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine

• ChemBase编号: 617601
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(C1)Oc1ccccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-24-11-13-25(14-12-24)15-16-27-23-10-6-5-7-20(23)17-26-18-22(19-26)28-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
• InChIKey: ZBNJYCPECLRYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine
• 别名: 1-methyl-4-(2-{2-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38879746
• LogD (pH = 7.4): 2.2414994
• Log P: 3.1550272
• 摩尔折射率: 113.3865 cm^3
• 极化性: 44.67692 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.77
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8