3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenol

• ChemBase编号: 330269
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C15H22N2O/c18-15-6-4-5-13(9-15)10-16-11-14(12-16)17-7-2-1-3-8-17/h4-6,9,14,18H,1-3,7-8,10-12H2
• InChIKey: BGTBDQNKHHLRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenol
• 别名: 3-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.486462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.624052
• LogD (pH = 7.4): 1.090501
• Log P: 2.0686035
• 摩尔折射率: 74.4439 cm^3
• 极化性: 29.114597 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3