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

• ChemBase编号: 367380
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)C2CNC(=O)CC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCC(=O)NC1
• InChI: InChI=1S/C17H22N2O3/c1-2-12-4-3-5-14(8-12)22-15-10-19(11-15)17(21)13-6-7-16(20)18-9-13/h3-5,8,13,15H,2,6-7,9-11H2,1H3,(H,18,20)
• InChIKey: XTVOMFNZIILATA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3743025
• LogD (pH = 7.4): 1.3743026
• Log P: 1.3743026
• 摩尔折射率: 82.456 cm^3
• 极化性: 32.155674 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.56
• LOG S: -1.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4