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

• ChemBase编号: 547747
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-14-24-22(25-17)16-27(2)23(29)21-13-20(30-26-21)15-28-10-8-19(9-11-28)12-18-6-4-3-5-7-18/h3-7,13-14,19H,8-12,15-16H2,1-2H3,(H,24,25)
• InChIKey: YFZSVKBPWJBKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.2925 cm^3
• 极化性: 44.21554 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28517473
• LogD (pH = 7.4): 1.9907876
• Log P: 2.4093294

Provided by Chembridge

• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.87