1-(1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 432237
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-16-17(11-14)22-18(21-16)12-27-13-20(26)23-9-6-15(7-10-23)24-8-2-3-19(24)25/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,21,22)
• InChIKey: ABYNUHCDIPEELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21010831
• LogD (pH = 7.4): 0.319322
• Log P: 0.32096484
• 摩尔折射率: 101.2216 cm^3
• 极化性: 40.155907 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5