5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylpiperidin-2-one

• ChemBase编号: 570586
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCC(=O)N(C1)C
• InChI: InChI=1S/C18H24N2O3/c1-3-13-5-4-6-15(9-13)23-16-11-20(12-16)18(22)14-7-8-17(21)19(2)10-14/h4-6,9,14,16H,3,7-8,10-12H2,1-2H3
• InChIKey: HGRYEGHLACQTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylpiperidin-2-one
• IUPAC传统名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylpiperidin-2-one
• 别名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-1-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5979785
• LogD (pH = 7.4): 1.5979787
• Log P: 1.5979787
• 摩尔折射率: 87.3527 cm^3
• 极化性: 33.99339 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4