N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 559216
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2nocc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C16H20N4O2/c21-16(14-4-1-6-17-10-14)18-9-13-3-2-7-20(11-13)12-15-5-8-22-19-15/h1,4-6,8,10,13H,2-3,7,9,11-12H2,(H,18,21)
• InChIKey: KGZAXGGGAWMQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0756022
• LogD (pH = 7.4): 0.35462475
• Log P: 0.5293438
• 摩尔折射率: 83.5789 cm^3
• 极化性: 31.542261 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.14
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5