4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid

• ChemBase编号: 828463
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(N2CCC(n3c(ncc3)C)(C(=O)O)CC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1onc(n1)c1ccccc1)n1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-13-19-9-12-23(13)18(16(24)25)7-10-22(11-8-18)17-20-15(21-26-17)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: SYVFYNKLSBQBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9553826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2548546
• LogD (pH = 7.4): 0.90538967
• Log P: 1.2334058
• 摩尔折射率: 105.9247 cm^3
• 极化性: 35.891533 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.54
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4