N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 776930
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C1CCN(C(=O)c2nccnc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cnccn1)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N6O/c1-14-3-4-16-17(11-14)24-19(23-16)13-25(2)15-5-9-26(10-6-15)20(27)18-12-21-7-8-22-18/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: JNUHRMARWIWGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1-(pyrazin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.75085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5751619
• LogD (pH = 7.4): 0.1748874
• Log P: 0.845869
• 摩尔折射率: 103.5864 cm^3
• 极化性: 40.736195 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.76
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4