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

• ChemBase编号: 354365
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-20(16-8-4-10-24(13-16)14-17-9-5-11-26-17)21-12-18-22-19(23-27-18)15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,21,25)
• InChIKey: AWMABKLCOSODBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.576789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.150703
• LogD (pH = 7.4): 1.6371323
• Log P: 2.6763947
• 摩尔折射率: 111.9052 cm^3
• 极化性: 38.915054 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: 2.44
• LOG S: -3.96
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6