2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 832176
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-14-19-8-10-22(14)11-15-5-4-9-23(12-15)18(25)13-24-20-16-6-2-3-7-17(16)21-24/h2-3,6-8,10,15H,4-5,9,11-13H2,1H3
• InChIKey: MCDXVDYAKRPOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-2-oxoethyl)-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13266885
• LogD (pH = 7.4): 0.90112007
• Log P: 1.1452867
• 摩尔折射率: 105.8288 cm^3
• 极化性: 37.147896 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4