3-[3-(benzyloxy)azetidine-1-carbonyl]-1-ethyl-3-methylpiperidine

• ChemBase编号: 853771
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2(CN(CCC2)CC)C)CC(C1)OCc1ccccc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-3-20-11-7-10-19(2,15-20)18(22)21-12-17(13-21)23-14-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3
• InChIKey: DCSRRJLIYHRJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(benzyloxy)azetidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• IUPAC传统名: 3-[3-(benzyloxy)azetidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• 别名: 3-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-ethyl-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88818294
• LogD (pH = 7.4): 0.23856962
• Log P: 2.5381591
• 摩尔折射率: 92.4385 cm^3
• 极化性: 36.235874 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5