2-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 658730
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: N1(c2c(C#N)cccn2)C(C2N(CC1)CCC2)C
• Canonical SMILES: N#Cc1cccnc1N1CCN2C(C1C)CCC2
• InChI: InChI=1S/C14H18N4/c1-11-13-5-3-7-17(13)8-9-18(11)14-12(10-15)4-2-6-16-14/h2,4,6,11,13H,3,5,7-9H2,1H3
• InChIKey: JOHWDQNQNNBMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carbonitrile
• 别名: 2-(1-methylhexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1266052
• LogD (pH = 7.4): 0.49355334
• Log P: 2.04343
• 摩尔折射率: 72.0449 cm^3
• 极化性: 27.203295 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1
• 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: -1.9
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1