N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 764242
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1C(=O)NCCN1C)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H21N5O2/c1-20-8-7-17-16(23)13(20)9-15(22)21(2)10-14-18-11-5-3-4-6-12(11)19-14/h3-6,13H,7-10H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: ZCPPUOFSFGCCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6102943
• LogD (pH = 7.4): -0.4941773
• Log P: -0.43537912
• 摩尔折射率: 85.8176 cm^3
• 极化性: 34.429348 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.77
• LOG S: -0.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4