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

• ChemBase编号: 775559
• 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)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H34N4O2/c1-26-12-6-9-21(26)17-27(2)24(29)23-16-22(30-25-23)18-28-13-10-20(11-14-28)15-19-7-4-3-5-8-19/h3-5,7-8,16,20-21H,6,9-15,17-18H2,1-2H3
• InChIKey: IKWYCGCLKLZZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6045823
• LogD (pH = 7.4): 1.8277874
• Log P: 3.0829988
• 摩尔折射率: 121.0369 cm^3
• 极化性: 46.04525 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.27
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7