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

• ChemBase编号: 594491
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(C)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-11(2)22-8-3-5-12(10-22)16(23)19-9-13-20-15(21-24-13)14-17-6-4-7-18-14/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H,19,23)
• InChIKey: ZMJOOJWLXCMQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.716142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.059298
• LogD (pH = 7.4): -0.67465913
• Log P: 1.4280912
• 摩尔折射率: 111.0083 cm^3
• 极化性: 33.745884 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.01
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5