1-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 504317
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O/c1-13-5-6-16-19(14(13)2)21-17(20-16)12-22-10-7-15(8-11-22)23-9-3-4-18(23)24/h5-6,15H,3-4,7-12H2,1-2H3,(H,20,21)
• InChIKey: TVCUWTQAVHJJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.0743475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3252767
• LogD (pH = 7.4): 1.6449684
• Log P: 1.7816135
• 摩尔折射率: 95.5382 cm^3
• 极化性: 37.874016 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3