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

• ChemBase编号: 549144
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O3S/c24-19(14-4-1-7-23(12-14)13-15-5-2-8-25-15)20-11-17-21-18(26-22-17)10-16-6-3-9-27-16/h2-3,5-6,8-9,14H,1,4,7,10-13H2,(H,20,24)
• InChIKey: KHDDICDBQGUFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29959217
• LogD (pH = 7.4): 1.486415
• Log P: 2.55027
• 摩尔折射率: 102.7303 cm^3
• 极化性: 38.70655 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7