1-(2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 581801
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(coc1C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C16H25N3O2/c1-13-17-14(12-21-13)11-19-8-3-2-5-15(19)7-10-18-9-4-6-16(18)20/h12,15H,2-11H2,1H3
• InChIKey: UHCCOEARSKQSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4362767
• LogD (pH = 7.4): 0.17866288
• Log P: 0.5037054
• 摩尔折射率: 81.0918 cm^3
• 极化性: 31.45404 Å^3
• 极化表面积: 49.58 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: 0.34
• LOG S: -2.93
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5