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

• ChemBase编号: 399693
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2c(C#N)ccc(n2)C)CCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C20H25N5/c1-15-7-8-17(12-21)20(23-15)24-10-3-6-18(14-24)19-22-9-11-25(19)13-16-4-2-5-16/h7-9,11,16,18H,2-6,10,13-14H2,1H3
• InChIKey: FYCBFOCNGJCMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.39196
• LogD (pH = 7.4): 3.21296
• Log P: 3.3245676
• 摩尔折射率: 99.4337 cm^3
• 极化性: 37.37378 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: 2.92
• LOG S: -4.41
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4