1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 378070
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1oc(cc1CCC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O3/c1-2-4-15-11-17(24-20-15)12-19-18(22)14-6-8-21(9-7-14)13-16-5-3-10-23-16/h3,5,10-11,14H,2,4,6-9,12-13H2,1H3,(H,19,22)
• InChIKey: OPBRHJRWNJYTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(3-propyl-5-isoxazolyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.245427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9811561
• LogD (pH = 7.4): 0.7897035
• Log P: 1.7502277
• 摩尔折射率: 91.8439 cm^3
• 极化性: 34.967815 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7