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

• ChemBase编号: 726178
• 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)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-26-15-19(14-24-26)13-23-22(28)21-12-20(29-25-21)16-27-9-7-18(8-10-27)11-17-5-3-2-4-6-17/h2-6,12,14-15,18H,7-11,13,16H2,1H3,(H,23,28)
• InChIKey: IBJKHCHCEQSIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.100201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46033424
• LogD (pH = 7.4): 2.1276133
• Log P: 2.5274467
• 摩尔折射率: 124.4259 cm^3
• 极化性: 42.36377 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7