2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 567143
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N5/c19-11-15-3-1-7-20-17(15)22-9-2-4-16(13-22)18-21-8-10-23(18)12-14-5-6-14/h1,3,7-8,10,14,16H,2,4-6,9,12-13H2
• InChIKey: ZLRXGFGNBAYXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.819899
• LogD (pH = 7.4): 2.6370704
• Log P: 2.7486286
• 摩尔折射率: 90.2412 cm^3
• 极化性: 33.767143 Å^3
• 极化表面积: 57.74 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4