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

• ChemBase编号: 567349
• 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(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C23H29N5O2/c1-17-12-20(25-24-17)15-27(2)23(29)22-14-21(30-26-22)16-28-10-8-19(9-11-28)13-18-6-4-3-5-7-18/h3-7,12,14,19H,8-11,13,15-16H2,1-2H3,(H,24,25)
• InChIKey: RCMOIOPCQBHZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8420341
• LogD (pH = 7.4): 2.5091262
• Log P: 2.90848
• 摩尔折射率: 118.7341 cm^3
• 极化性: 44.20585 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.15
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7