N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 841946
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1oc(cc1CNC(=O)c1ccc(CN2CCCCC2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)12-20-13-19(23-26-20)14-22-21(25)18-8-6-17(7-9-18)15-24-10-4-3-5-11-24/h6-9,13,16H,3-5,10-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: FBXACVIOMREJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.6394205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2896037
• LogD (pH = 7.4): 1.9065713
• Log P: 3.463487
• 摩尔折射率: 105.0735 cm^3
• 极化性: 39.704334 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.83
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7