1-[1-(methoxymethyl)cyclobutanecarbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 557111
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)C2(COC)CCC2)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H26N4O3/c1-25-13-18(5-2-6-18)17(24)22-10-9-20-12-15(22)16(23)21-11-14-3-7-19-8-4-14/h3-4,7-8,15,20H,2,5-6,9-13H2,1H3,(H,21,23)
• InChIKey: FYTMOPHZZPXUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.036992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.045135
• LogD (pH = 7.4): -0.5309431
• Log P: -0.36265627
• 摩尔折射率: 93.0463 cm^3
• 极化性: 36.566994 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.54
• LOG S: -1.27
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6