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

• ChemBase编号: 588563
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-2-28-12-6-9-21(28)17-25-24(29)23-16-22(30-26-23)18-27-13-10-20(11-14-27)15-19-7-4-3-5-8-19/h3-5,7-8,16,20-21H,2,6,9-15,17-18H2,1H3,(H,25,29)
• InChIKey: OUEXXMSONYIILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.198175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5445867
• LogD (pH = 7.4): 1.885847
• Log P: 3.2161307
• 摩尔折射率: 120.8888 cm^3
• 极化性: 46.0453 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.91
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8