4-({2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 335775
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-18(27-15(2)23-14)20(26)25-10-3-4-17(13-25)19-22-9-11-24(19)12-16-5-7-21-8-6-16/h5-9,11,17H,3-4,10,12-13H2,1-2H3
• InChIKey: IROSINNBAFEQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3674111
• LogD (pH = 7.4): 0.516566
• Log P: 0.54824674
• 摩尔折射率: 100.939 cm^3
• 极化性: 38.04483 Å^3
• 极化表面积: 77.05 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: -1.05
• LOG S: -0.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4