1-(furan-2-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 373869
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(cc(o1)CNC(=O)C1CN(Cc2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-20(16-5-2-8-24(13-16)14-17-6-3-9-26-17)22-12-18-10-19(23-27-18)15-4-1-7-21-11-15/h1,3-4,6-7,9-11,16H,2,5,8,12-14H2,(H,22,25)
• InChIKey: JJINTIYHIOBGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4170368
• LogD (pH = 7.4): 0.35557458
• Log P: 1.4450637
• 摩尔折射率: 100.4778 cm^3
• 极化性: 39.560787 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6