2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase编号: 859529
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(ncc(s1)CN1C(c2noc(c2)C)CCCC1)N1CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H24N4OS/c1-13-10-15(19-22-13)16-6-2-3-9-21(16)12-14-11-18-17(23-14)20-7-4-5-8-20/h10-11,16H,2-9,12H2,1H3
• InChIKey: AFJISPRZGCRBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.082092
• LogD (pH = 7.4): 3.2518964
• Log P: 3.3363402
• 摩尔折射率: 93.6055 cm^3
• 极化性: 35.07358 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.5
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4