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

• ChemBase编号: 400656
• 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)C)CCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-14-6-3-4-7-17(14)13-24-18-11-21(12-18)19(23)16-8-5-9-20(10-16)15(2)22/h3-4,6-7,16,18H,5,8-13H2,1-2H3
• InChIKey: CKKDZMNZRZMZGB-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)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3656523
• LogD (pH = 7.4): 1.3656526
• Log P: 1.3656526
• 摩尔折射率: 92.5013 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: 4