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

• ChemBase编号: 447683
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nnc1)CC1CCN(C(=O)C2ON=C(C2)CC)CC1)c1ccccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-16-13-18(27-23-16)20(26)24-10-8-15(9-11-24)12-19-22-21-14-25(19)17-6-4-3-5-7-17/h3-7,14-15,18H,2,8-13H2,1H3
• InChIKey: YHFHUEJWZYJSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392009
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8394088
• LogD (pH = 7.4): 1.8469316
• Log P: 1.8470283
• 摩尔折射率: 113.6881 cm^3
• 极化性: 39.727436 Å^3
• 极化表面积: 72.61 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: 2.5
• LOG S: -4.02
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5