5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 670345
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C21H24N4O3/c26-21(22-14-18-8-11-27-23-18)20-13-19(28-24-20)15-25-9-6-17(7-10-25)12-16-4-2-1-3-5-16/h1-5,8,11,13,17H,6-7,9-10,12,14-15H2,(H,22,26)
• InChIKey: USDYHZFHFKITQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)methyl]-N-(3-isoxazolylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.963717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47859445
• LogD (pH = 7.4): 2.1457825
• Log P: 2.545604
• 摩尔折射率: 106.4423 cm^3
• 极化性: 39.794334 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7