1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 353293
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H22N4O/c1-11-13(16-10-15-11)9-17-6-2-4-12(8-17)18-7-3-5-14(18)19/h10,12H,2-9H2,1H3,(H,15,16)
• InChIKey: AEMOALDFRVBRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.055658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3688066
• LogD (pH = 7.4): -0.6279118
• Log P: -0.21434979
• 摩尔折射率: 74.4213 cm^3
• 极化性: 28.601772 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: -0.19
• LOG S: -2.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3