2-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 525519
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1nc(cn1CC1CCN(c2c(C#N)ccc(n2)C)CC1)CN(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)Cn1nnc(c1)CN(C)C)C
• InChI: InChI=1S/C18H25N7/c1-14-4-5-16(10-19)18(20-14)24-8-6-15(7-9-24)11-25-13-17(21-22-25)12-23(2)3/h4-5,13,15H,6-9,11-12H2,1-3H3
• InChIKey: KMYAXDQFIILRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39025676
• LogD (pH = 7.4): 1.6721513
• Log P: 1.7858772
• 摩尔折射率: 110.5762 cm^3
• 极化性: 36.983143 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.03
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 5