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

• ChemBase编号: 722279
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)C2CN(Cc3nc(no3)Cc3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-11-9-21-20(24)19(26)16-8-5-10-25(13-16)14-18-22-17(23-27-18)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-14H2,1H3
• InChIKey: VQAFWLRFWJLLEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7265832
• LogD (pH = 7.4): 2.4923315
• Log P: 2.5195663
• 摩尔折射率: 103.2638 cm^3
• 极化性: 38.72037 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.6
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6