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

• ChemBase编号: 449913
• 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(c2ncc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N5/c19-10-15-5-6-17(21-11-15)22-8-1-2-16(13-22)18-20-7-9-23(18)12-14-3-4-14/h5-7,9,11,14,16H,1-4,8,12-13H2
• InChIKey: PPYHTRIOLAGSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{3-[1-(cyclopropylmethyl)-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): 1.820353
• LogD (pH = 7.4): 2.637075
• Log P: 2.7486286
• 摩尔折射率: 90.2412 cm^3
• 极化性: 33.76519 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: 2.13
• LOG S: -3.53
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4