2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 653932
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H21N5/c1-12-4-2-6-14-16(12)21-17(20-14)13-5-3-9-22(10-13)11-15-18-7-8-19-15/h2,4,6-8,13H,3,5,9-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OJBRKXBWAQHBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.382449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.027511084
• LogD (pH = 7.4): 1.8198255
• Log P: 2.2176929
• 摩尔折射率: 86.9171 cm^3
• 极化性: 34.60757 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.27
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3