6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 477732
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC2)C2CCCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-5-18-14-20(29-25-18)16-24-22(28)17-8-9-21(23-15-17)27-12-10-26(11-13-27)19-6-3-4-7-19/h8-9,14-15,19H,2-7,10-13,16H2,1H3,(H,24,28)
• InChIKey: PTIRRAHRRIDYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-cyclopentylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-cyclopentyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.61

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.268564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2065123
• LogD (pH = 7.4): 1.974201
• Log P: 3.019707
• 摩尔折射率: 114.8331 cm^3
• 极化性: 42.913628 Å^3
• 极化表面积: 74.5 Å^2