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

• ChemBase编号: 667680
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nc(on1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N6O3/c25-18(13-3-1-8-24(12-13)14-4-9-26-10-5-14)21-11-15-22-17(23-27-15)16-19-6-2-7-20-16/h2,6-7,13-14H,1,3-5,8-12H2,(H,21,25)
• InChIKey: UIDBHCFDMOPVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.679275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9679332
• LogD (pH = 7.4): -1.7682955
• Log P: 0.5820424
• 摩尔折射率: 120.3164 cm^3
• 极化性: 37.42193 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 5