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

• ChemBase编号: 369424
• 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)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c25-20(15-5-3-9-24(13-15)14-16-6-4-10-26-16)22-12-17-11-19(23-27-17)18-7-1-2-8-21-18/h1-2,4,6-8,10-11,15H,3,5,9,12-14H2,(H,22,25)
• InChIKey: DNUMIPOUWWHOSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0126504
• LogD (pH = 7.4): 0.7446683
• Log P: 1.830914
• 摩尔折射率: 100.1058 cm^3
• 极化性: 39.567017 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: 0.15
• LOG S: -3.31
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6