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

• ChemBase编号: 641290
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H27N5O2/c28-22(23-9-6-19-14-24-25-15-19)21-13-20(29-26-21)16-27-10-7-18(8-11-27)12-17-4-2-1-3-5-17/h1-5,13-15,18H,6-12,16H2,(H,23,28)(H,24,25)
• InChIKey: XOKLJDQRYUFYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6251646
• LogD (pH = 7.4): 2.29254
• Log P: 2.692432
• 摩尔折射率: 113.9649 cm^3
• 极化性: 42.445457 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.22
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8