2-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 840169
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CN1CC(c2n(CC(=O)N)ccn2)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-16(26)12-25-10-8-21-19(25)15-7-4-9-24(11-15)13-17-22-18(23-27-17)14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H2,20,26)
• InChIKey: UTCFNMFNSZRKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3615055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.222324
• LogD (pH = 7.4): 1.0752733
• Log P: 1.6312582
• 摩尔折射率: 111.7961 cm^3
• 极化性: 38.790245 Å^3
• 极化表面积: 103.07 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6