3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 826439
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)onc1c1ccccc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22-11-9-19-17(22)15(24)14-8-5-10-23(12-14)18-20-16(21-25-18)13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3
• InChIKey: XZFPLYYEXQBXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.541797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3322582
• LogD (pH = 7.4): 3.3484335
• Log P: 3.3486443
• 摩尔折射率: 105.3608 cm^3
• 极化性: 35.41157 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: 1.49
• LOG S: -2.93
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4