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

• ChemBase编号: 326493
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(N2CCCCC2)C1)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-22(18-24-11-3-1-4-12-24)19-28-23-9-7-20(8-10-23)15-25-16-21(17-25)26-13-5-2-6-14-26/h7-10,21-22,27H,1-6,11-19H2
• InChIKey: WTSXKEPVOCXBGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.365776
• LogD (pH = 7.4): 0.01065806
• Log P: 2.7529
• 摩尔折射率: 115.0498 cm^3
• 极化性: 45.332874 Å^3
• 极化表面积: 39.18 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: 1
• Log P: 2.72
• LOG S: -3.34
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8