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

• ChemBase编号: 391638
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CN(Cc2occc2)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H20N6O3/c25-18(13-4-1-8-24(11-13)12-14-5-2-9-26-14)21-10-15-22-17(23-27-15)16-19-6-3-7-20-16/h2-3,5-7,9,13H,1,4,8,10-12H2,(H,21,25)
• InChIKey: VCIFNDPZMYCJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3710704
• LogD (pH = 7.4): 0.4172326
• Log P: 1.4492496
• 摩尔折射率: 118.8444 cm^3
• 极化性: 36.551407 Å^3
• 极化表面积: 110.18 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: 8
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.39
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6