1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase编号: 629615
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H22N4O/c1-11-5-3-7-13-15(11)19-16(18-13)12-6-4-8-20(10-12)14(21)9-17-2/h3,5,7,12,17H,4,6,8-10H2,1-2H3,(H,18,19)
• InChIKey: DKOVWVXTZPIIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethanone
• 别名: N-methyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 12.237792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.043763
• LogD (pH = 7.4): -0.15736844
• Log P: 1.2738683
• 摩尔折射率: 82.4282 cm^3
• 极化性: 33.15631 Å^3
• 极化表面积: 61.02 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: 1.52
• LOG S: -2.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3