6-(piperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 484616
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C17H23N5O2/c1-2-3-14-10-15(24-21-14)12-20-17(23)13-4-5-16(19-11-13)22-8-6-18-7-9-22/h4-5,10-11,18H,2-3,6-9,12H2,1H3,(H,20,23)
• InChIKey: MMIVPWWEYYCUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(piperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-piperazin-1-yl-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.268601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6727585
• LogD (pH = 7.4): -0.096763805
• Log P: 1.2819571
• 摩尔折射率: 93.1252 cm^3
• 极化性: 34.4501 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.67
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6