4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 387298
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CC)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-12-9-23-20(24)16-6-10-25(11-7-16)21(28)17-13-19(27)26(14-17)15-18-5-3-4-8-22-18/h3-5,8-9,12,16-17H,2,6-7,10-11,13-15H2,1H3
• InChIKey: PZGAVWUVHUMLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5940111
• LogD (pH = 7.4): 0.07515329
• Log P: 0.10618174
• 摩尔折射率: 105.6266 cm^3
• 极化性: 40.666122 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.16
• LOG S: -1.85
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5