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

• ChemBase编号: 509495
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2nc(oc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-11-18-13(10-22-11)8-19-5-2-3-12(7-19)15-17-4-6-20(15)9-14(16)21/h4,6,10,12H,2-3,5,7-9H2,1H3,(H2,16,21)
• InChIKey: OXFUTJBNHQVVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.474631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.972997
• LogD (pH = 7.4): -1.058277
• Log P: -0.6140083
• 摩尔折射率: 81.0698 cm^3
• 极化性: 31.175278 Å^3
• 极化表面积: 90.18 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.56
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5