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

• ChemBase编号: 606477
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-11-18(27-23-17)20(26)25-9-4-6-16(14-25)19-22-8-10-24(19)13-15-5-3-7-21-12-15/h3,5,7-8,10-12,16H,2,4,6,9,13-14H2,1H3
• InChIKey: NYBFXPMJCZGOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-ethyl-5-isoxazolyl)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): 0.7335514
• LogD (pH = 7.4): 1.5191418
• Log P: 1.5483719
• 摩尔折射率: 101.8578 cm^3
• 极化性: 38.121746 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.5
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5