6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 846339
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H22N4O2/c1-23-13-17(5-2-6-17)16(22)21-9-7-20(8-10-21)15-4-3-14(11-18)12-19-15/h3-4,12H,2,5-10,13H2,1H3
• InChIKey: MQTWTXXEJKIUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-(4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5304796
• LogD (pH = 7.4): 1.5309138
• Log P: 1.5309194
• 摩尔折射率: 87.7132 cm^3
• 极化性: 33.118713 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.27
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4