1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 401483
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)C2(COC)CCC2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H29NO3/c1-16-7-3-4-9-18(16)24-14-17-8-5-12-21(13-17)19(22)20(15-23-2)10-6-11-20/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3
• InChIKey: MYWKKNZSHAVFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2275875
• LogD (pH = 7.4): 3.2275884
• Log P: 3.2275884
• 摩尔折射率: 95.031 cm^3
• 极化性: 37.152714 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6