3-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 703929
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2C(=O)OCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c25-17(14-24-11-12-27-19(24)26)22-8-4-15(5-9-22)18-21-7-10-23(18)13-16-3-1-2-6-20-16/h1-3,6-7,10,15H,4-5,8-9,11-14H2
• InChIKey: LRMMIGLOKCAHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-oxo-2-{4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6846852
• LogD (pH = 7.4): 0.04056712
• Log P: 0.06946835
• 摩尔折射率: 97.636 cm^3
• 极化性: 37.714725 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.78
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5