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

• ChemBase编号: 333392
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CN(C(=O)CC)CCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H28N2O3/c1-3-19(23)21-10-6-9-16(11-21)20(24)22-12-18(13-22)25-14-17-8-5-4-7-15(17)2/h4-5,7-8,16,18H,3,6,9-14H2,1-2H3
• InChIKey: AGOWSXLVYVHOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)propan-1-one
• 别名: 3-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.066188
• LogD (pH = 7.4): 2.0661883
• Log P: 2.0661883
• 摩尔折射率: 97.1282 cm^3
• 极化性: 37.682865 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: 2.33
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5