1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 851168
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C2(COC)CCC2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C19H28N2O3/c1-15-13-20(16-7-4-5-8-17(16)24-3)11-12-21(15)18(22)19(14-23-2)9-6-10-19/h4-5,7-8,15H,6,9-14H2,1-3H3
• InChIKey: IVORBHVSVFWCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5565817
• LogD (pH = 7.4): 2.5569375
• Log P: 2.556942
• 摩尔折射率: 94.717 cm^3
• 极化性: 36.53053 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5