1-{4-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 415615
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(CC(C1)Oc1ccccc1)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-21(16-25-13-5-2-6-14-25)19-28-22-11-9-20(10-12-22)15-26-17-24(18-26)29-23-7-3-1-4-8-23/h1,3-4,7-12,21,24,27H,2,5-6,13-19H2
• InChIKey: BWJXVUZUMNRUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{4-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6451549
• LogD (pH = 7.4): 2.0398593
• Log P: 3.5279388
• 摩尔折射率: 115.4409 cm^3
• 极化性: 45.595974 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.48
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9