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

• ChemBase编号: 351608
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CC(C(=O)c2n(ccn2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23-11-9-20-19(23)17(25)15-8-5-10-24(12-15)13-16-21-18(22-26-16)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12-13H2,1H3
• InChIKey: QBBHKXCGFRYQEE-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)methyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-phenyl-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): 1.364216
• LogD (pH = 7.4): 2.4843202
• Log P: 2.5567887
• 摩尔折射率: 109.3286 cm^3
• 极化性: 37.63764 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.42
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5