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

• ChemBase编号: 426591
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(C1CN(Cc2nocc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccon1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c24-20(16-3-1-10-23(13-16)14-18-9-12-26-22-18)21-17-7-5-15(6-8-17)19-4-2-11-25-19/h2,4-9,11-12,16H,1,3,10,13-14H2,(H,21,24)
• InChIKey: GUXAXDRKKMMWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(3-isoxazolylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9737216
• LogD (pH = 7.4): 2.4957488
• Log P: 2.731452
• 摩尔折射率: 99.5528 cm^3
• 极化性: 38.59913 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 3.06
• LOG S: -3.81
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5