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

• ChemBase编号: 773342
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-17(2)15-24(3)22(26)21-14-20(27-23-21)16-25-11-9-19(10-12-25)13-18-7-5-4-6-8-18/h4-8,14,17,19H,9-13,15-16H2,1-3H3
• InChIKey: PGQBARXEYKICQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7766923
• LogD (pH = 7.4): 3.4436667
• Log P: 3.843093
• 摩尔折射率: 109.5508 cm^3
• 极化性: 41.563614 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7