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

• ChemBase编号: 760482
• 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(Cc4cnccc4)ccn3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-18(23-14-27-17)20(26)25-9-4-6-16(13-25)19-22-8-10-24(19)12-15-5-3-7-21-11-15/h3,5,7-8,10-11,14,16H,2,4,6,9,12-13H2,1H3
• InChIKey: MLIRMPDXNAVGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.7
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.2

JChem

• 摩尔折射率: 101.331 cm^3
• 极化性: 38.121185 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6669251
• LogD (pH = 7.4): 1.4525146
• Log P: 1.4817448