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

• ChemBase编号: 389654
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-15-6-3-4-7-17(15)13-26-18-11-22(12-18)20(24)16-8-5-9-21(10-16)19(23)14-25-2/h3-4,6-7,16,18H,5,8-14H2,1-2H3
• InChIKey: MTQINTULIRMXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1915308
• LogD (pH = 7.4): 1.1915311
• Log P: 1.1915311
• 摩尔折射率: 98.9547 cm^3
• 极化性: 38.39002 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6