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

• ChemBase编号: 764987
• 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)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H27N5O2/c1-26(15-19-7-10-23-24-19)22(28)21-14-20(29-25-21)16-27-11-8-18(9-12-27)13-17-5-3-2-4-6-17/h2-7,10,14,18H,8-9,11-13,15-16H2,1H3,(H,23,24)
• InChIKey: FEXJPDHRVVLGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64257795
• LogD (pH = 7.4): 2.3095663
• Log P: 2.7089188
• 摩尔折射率: 113.5844 cm^3
• 极化性: 42.444523 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: 0.69
• LOG S: -2.65
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7