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

• ChemBase编号: 745518
• 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(CC3CCC3)CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-4-19-13-20(29-25-19)15-24-22(28)18-7-8-21(23-14-18)27-11-9-26(10-12-27)16-17-5-3-6-17/h7-8,13-14,17H,2-6,9-12,15-16H2,1H3,(H,24,28)
• InChIKey: KVEJICXSNPGGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11987743
• LogD (pH = 7.4): 1.8929476
• Log P: 2.890151
• 摩尔折射率: 114.9629 cm^3
• 极化性: 42.913628 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.5
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6