1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 397079
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H29N3O2/c1-15-19-10-13-20(15)12-7-16-6-3-4-11-21(16)17(22)18(14-23-2)8-5-9-18/h10,13,16H,3-9,11-12,14H2,1-2H3
• InChIKey: XHPCMGCUVWQWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5470115
• LogD (pH = 7.4): 1.3149387
• Log P: 1.5598829
• 摩尔折射率: 90.3452 cm^3
• 极化性: 35.13437 Å^3
• 极化表面积: 47.36 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: 1.96
• LOG S: -3.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6