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

• ChemBase编号: 387226
• 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(ccn3)Cc3ccncc3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-18(15(2)27-23-14)20(26)24-10-5-17(6-11-24)19-22-9-12-25(19)13-16-3-7-21-8-4-16/h3-4,7-9,12,17H,5-6,10-11,13H2,1-2H3
• InChIKey: GDVCIFPFRUTKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(3,5-dimethyl-4-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): 0.04180094
• LogD (pH = 7.4): 0.9382014
• Log P: 0.9714888
• 摩尔折射率: 102.6571 cm^3
• 极化性: 38.04174 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: -0.36
• LOG S: -1.57
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4