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

• ChemBase编号: 329724
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(CC(=O)N(Cc2nc3c([nH]2)cccc3)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)23-9-8-19-18(25)15(23)10-17(24)22(3)11-16-20-13-6-4-5-7-14(13)21-16/h4-7,12,15H,8-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: WJBLXMNXNVLWQK-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-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.468518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3354602
• LogD (pH = 7.4): 0.1671586
• Log P: 0.33800387
• 摩尔折射率: 94.985 cm^3
• 极化性: 38.11214 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5