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

• ChemBase编号: 792656
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)C2CN(Cc3nc(no3)CCC)CCC2)n(ccn1)C
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H23N5O2/c1-3-5-13-18-14(23-19-13)11-21-8-4-6-12(10-21)15(22)16-17-7-9-20(16)2/h7,9,12H,3-6,8,10-11H2,1-2H3
• InChIKey: RBNHHYJKKMSKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}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): 0.99835217
• LogD (pH = 7.4): 1.7560472
• Log P: 1.7826581
• 摩尔折射率: 87.7698 cm^3
• 极化性: 32.83847 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: 1.41
• LOG S: -1.6
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4