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

• ChemBase编号: 727083
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c25-17(14-24-9-10-27-19(24)26)22-7-2-4-16(13-22)18-21-6-8-23(18)12-15-3-1-5-20-11-15/h1,3,5-6,8,11,16H,2,4,7,9-10,12-14H2
• InChIKey: BRGLSIKEVXPXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.381514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6709179
• LogD (pH = 7.4): 0.11467354
• Log P: 0.14390393
• 摩尔折射率: 98.0042 cm^3
• 极化性: 37.713783 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: -0.09
• LOG S: -1.83
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5