1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 513879
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(cc(o1)CN1CC(N2C(=O)CCC2)CCC1)c1ncccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N4O2/c23-18-7-4-10-22(18)14-5-3-9-21(12-14)13-15-11-17(20-24-15)16-6-1-2-8-19-16/h1-2,6,8,11,14H,3-5,7,9-10,12-13H2
• InChIKey: NOLZLYLGYIUWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-{1-[(3-pyridin-2-ylisoxazol-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80267584
• LogD (pH = 7.4): 0.8902407
• Log P: 1.338549
• 摩尔折射率: 90.5523 cm^3
• 极化性: 36.06385 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4