1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 402540
• 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)OCc1c(C)cccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-3-20-10-15(8-9-18(20)22)19(23)21-11-17(12-21)24-13-16-7-5-4-6-14(16)2/h4-7,15,17H,3,8-13H2,1-2H3
• InChIKey: NTIQBFSJAWTTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-2-one
• 别名: 1-ethyl-5-({3-[(2-methylbenzyl)oxy]-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): 1.5436658
• LogD (pH = 7.4): 1.543666
• Log P: 1.543666
• 摩尔折射率: 92.6042 cm^3
• 极化性: 35.843544 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: 1.89
• LOG S: -3.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5