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

• ChemBase编号: 345988
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H28N2O2/c1-15-6-4-5-9-20(15)17-13-19(14-17)12-16-7-2-3-8-18(16)22-11-10-21/h2-3,7-8,15,17,21H,4-6,9-14H2,1H3
• InChIKey: RJTJQMFINXVBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87342244
• LogD (pH = 7.4): 0.78654337
• Log P: 2.2406971
• 摩尔折射率: 89.6373 cm^3
• 极化性: 35.32072 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: 2.72
• LOG S: -2.73
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6