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

• ChemBase编号: 524021
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-18(23-14-27-17)20(26)24-9-5-16(6-10-24)19-22-8-11-25(19)13-15-4-3-7-21-12-15/h3-4,7-8,11-12,14,16H,2,5-6,9-10,13H2,1H3
• InChIKey: NNAXOUAZLKXANG-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-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-yl}-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): 0.4970735
• LogD (pH = 7.4): 1.2950042
• Log P: 1.3258373
• 摩尔折射率: 101.485 cm^3
• 极化性: 38.121277 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: -0.24
• LOG S: -1.67
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5