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

• ChemBase编号: 727419
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H26N2O2/c20-9-10-21-17-6-4-5-15(11-17)12-18-13-16(14-18)19-7-2-1-3-8-19/h4-6,11,16,20H,1-3,7-10,12-14H2
• InChIKey: RQKQXNKFSOLQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.173235
• LogD (pH = 7.4): 0.54360694
• Log P: 1.8241221
• 摩尔折射率: 85.2185 cm^3
• 极化性: 33.476574 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6