4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 775900
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(Cc2n(cnn2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-13-18(24-28-19)21(27)25-10-8-16(9-11-25)12-20-23-22-14-26(20)17-6-4-3-5-7-17/h3-7,13-16H,8-12H2,1-2H3
• InChIKey: BZSJXQKXRCPYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4923184
• LogD (pH = 7.4): 2.492766
• Log P: 2.4927716
• 摩尔折射率: 119.1217 cm^3
• 极化性: 40.647526 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5