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

• ChemBase编号: 736934
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCOC1=O
• InChI: InChI=1S/C19H23N5O3/c25-17(14-24-11-12-27-19(24)26)22-8-3-16(4-9-22)18-21-7-10-23(18)13-15-1-5-20-6-2-15/h1-2,5-7,10,16H,3-4,8-9,11-14H2
• InChIKey: JBHQKNDPHVJQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[1-(pyridin-4-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-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-oxo-2-{4-[1-(4-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): -0.9416821
• LogD (pH = 7.4): -0.045290794
• Log P: -0.012003539
• 摩尔折射率: 98.1582 cm^3
• 极化性: 37.7123 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