N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 479952
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CC1C(=O)NCCN1C
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H23N5O2/c1-21-10-9-19-17(24)14(21)11-16(23)18-8-7-15-20-12-5-3-4-6-13(12)22(15)2/h3-6,14H,7-11H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: OAGWVQKTOOJYKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4633313
• LogD (pH = 7.4): -0.2590712
• Log P: -0.19836637
• 摩尔折射率: 90.517 cm^3
• 极化性: 36.19085 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5