1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 724231
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H25N5O2/c1-22-11-15(3-2-4-15)14(21)19-8-5-18(6-9-19)7-10-20-13-16-12-17-20/h12-13H,2-11H2,1H3
• InChIKey: YRSCNDMVIZHMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0145397
• LogD (pH = 7.4): -0.09286153
• Log P: -0.05002079
• 摩尔折射率: 95.503 cm^3
• 极化性: 32.118736 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6