4-(piperidin-3-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 645154
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1oc(cc1CCC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H25N3O2/c1-2-4-17-11-18(24-22-17)13-21-19(23)15-8-6-14(7-9-15)16-5-3-10-20-12-16/h6-9,11,16,20H,2-5,10,12-13H2,1H3,(H,21,23)
• InChIKey: PCSKTSSSQABCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-piperidin-3-yl-N-[(3-propylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.781573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7022973
• LogD (pH = 7.4): 0.009239341
• Log P: 2.5160751
• 摩尔折射率: 95.1286 cm^3
• 极化性: 35.944935 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6