1-{1-[2-(benzyloxy)ethyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 367955
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C1(N2C(C)CCCC2)CN(C1)CCOCc1ccccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)CCOCc1ccccc1
• InChI: InChI=1S/C18H28N2O/c1-16-7-5-6-10-20(16)18-13-19(14-18)11-12-21-15-17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3
• InChIKey: PDMXBNCITQACAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(benzyloxy)ethyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[2-(benzyloxy)ethyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[2-(benzyloxy)ethyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10035518
• LogD (pH = 7.4): 1.541774
• Log P: 3.0414948
• 摩尔折射率: 87.9253 cm^3
• 极化性: 34.7413 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.29
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6