4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 863753
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-2-3-14-11-15(20-24-14)18(23)22-8-6-12(7-9-22)10-16-19-17(25-21-16)13-4-5-13/h11-13H,2-10H2,1H3
• InChIKey: PRNHOYXLNCVFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(5-propyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8075302
• LogD (pH = 7.4): 2.8075304
• Log P: 2.8075304
• 摩尔折射率: 93.7262 cm^3
• 极化性: 34.35146 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6