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

• ChemBase编号: 455210
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(C(=O)c2oncc2)CC1
• Canonical SMILES: O=C(c1ccno1)N1CCC(CC1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C18H25N5O2/c24-18(17-6-9-19-25-17)22-10-7-16(8-11-22)23-13-15(20-21-23)12-14-4-2-1-3-5-14/h6,9,13-14,16H,1-5,7-8,10-12H2
• InChIKey: LPIWHTVFAVSLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8461208
• LogD (pH = 7.4): 1.8461252
• Log P: 1.8461254
• 摩尔折射率: 105.3995 cm^3
• 极化性: 35.291813 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: 1.36
• LOG S: -2.87
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4