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

• ChemBase编号: 336689
• 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)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-17(20-14-24-27(2)15-20)25-23(29)22-13-21(30-26-22)16-28-10-8-19(9-11-28)12-18-6-4-3-5-7-18/h3-7,13-15,17,19H,8-12,16H2,1-2H3,(H,25,29)
• InChIKey: OKSOKEVPWMWFEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87697744
• LogD (pH = 7.4): 2.5442312
• Log P: 2.944022
• 摩尔折射率: 128.8447 cm^3
• 极化性: 44.20285 Å^3
• 极化表面积: 76.19 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: 1.62
• LOG S: -3.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7