1-(furan-2-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 571052
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CNC(=O)C1CCN(Cc2occc2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c25-19(14-5-8-24(9-6-14)13-16-4-2-10-26-16)21-12-17-22-18(23-27-17)15-3-1-7-20-11-15/h1-4,7,10-11,14H,5-6,8-9,12-13H2,(H,21,25)
• InChIKey: VOETUFPYSRBFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4612586
• LogD (pH = 7.4): 0.33577868
• Log P: 1.2966881
• 摩尔折射率: 109.9023 cm^3
• 极化性: 38.04108 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6