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

• ChemBase编号: 662300
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-2-17-13-18(23-27-17)20(26)24-10-5-16(6-11-24)19-22-9-12-25(19)14-15-3-7-21-8-4-15/h3-4,7-9,12-13,16H,2,5-6,10-11,14H2,1H3
• InChIKey: LUOYGLZYCPQAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-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): 0.8188128
• LogD (pH = 7.4): 1.7152041
• Log P: 1.7484913
• 摩尔折射率: 102.2176 cm^3
• 极化性: 38.1227 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: -0.28
• LOG S: -1.64
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5