6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 543784
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C#N)cc2)CC1)CC1CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H23N5/c20-12-16-4-5-18(22-13-16)23-9-6-17(7-10-23)19-21-8-11-24(19)14-15-2-1-3-15/h4-5,8,11,13,15,17H,1-3,6-7,9-10,14H2
• InChIKey: FRLJYNCCIVNQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0821412
• LogD (pH = 7.4): 2.9003208
• Log P: 3.0372899
• 摩尔折射率: 94.9962 cm^3
• 极化性: 35.607185 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: 2.67
• LOG S: -4.09
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4