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

• ChemBase编号: 346037
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-13-20-21-18(23)11-14-7-9-24(10-8-14)19(25)17-12-16(22-26-17)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
• InChIKey: VEDJBSYILHCHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3140414
• LogD (pH = 7.4): 1.3149713
• Log P: 1.3149832
• 摩尔折射率: 99.8932 cm^3
• 极化性: 37.640774 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4