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

• ChemBase编号: 567077
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CC)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C19H26N2O3/c1-3-14-6-5-7-16(10-14)24-17-12-21(13-17)19(23)15-8-9-18(22)20(4-2)11-15/h5-7,10,15,17H,3-4,8-9,11-13H2,1-2H3
• InChIKey: JQJMEGDJWOQJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9547864
• LogD (pH = 7.4): 1.9547867
• Log P: 1.9547867
• 摩尔折射率: 92.1013 cm^3
• 极化性: 35.831944 Å^3
• 极化表面积: 49.85 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: 2.15
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5