2-(2,5-dimethoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 325699
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CC(C1)N1CCCCC1C)OC
• InChI: InChI=1S/C19H28N2O3/c1-14-6-4-5-9-21(14)16-12-20(13-16)19(22)11-15-10-17(23-2)7-8-18(15)24-3/h7-8,10,14,16H,4-6,9,11-13H2,1-3H3
• InChIKey: XKUXSTVIBQGJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(2,5-dimethoxyphenyl)acetyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39542693
• LogD (pH = 7.4): 1.3726395
• Log P: 2.1098888
• 摩尔折射率: 94.1887 cm^3
• 极化性: 36.893936 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5