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

• ChemBase编号: 691804
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-17-13-25-20(14-24-17)15-26-23(29)22-12-21(30-27-22)16-28-9-7-19(8-10-28)11-18-5-3-2-4-6-18/h2-6,12-14,19H,7-11,15-16H2,1H3,(H,26,29)
• InChIKey: OYIIQNCEDSGJBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.040629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18994112
• LogD (pH = 7.4): 1.4772638
• Log P: 1.877084
• 摩尔折射率: 115.278 cm^3
• 极化性: 43.766045 Å^3
• 极化表面积: 84.15 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: 2.62
• LOG S: -4.92
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7