N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 528530
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1N(Cc2ncccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-26(14-19-24-16-7-2-3-8-17(16)25-19)20(28)12-18-21(29)23-10-11-27(18)13-15-6-4-5-9-22-15/h2-9,18H,10-14H2,1H3,(H,23,29)(H,24,25)
• InChIKey: MLKMFGAOALOIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.467518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16902988
• LogD (pH = 7.4): 0.14789128
• Log P: 0.15289347
• 摩尔折射率: 107.7511 cm^3
• 极化性: 43.122807 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.25
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6