1-cyclopentyl-6-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 660224
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)CC1)C1CCCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6O3/c25-15-7-6-12(11-24(15)13-4-1-2-5-13)18(26)21-10-14-22-17(23-27-14)16-19-8-3-9-20-16/h3,8-9,12-13H,1-2,4-7,10-11H2,(H,21,26)
• InChIKey: FEMHFODQYLQIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.606514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0631284
• LogD (pH = 7.4): 1.0631262
• Log P: 1.0631286
• 摩尔折射率: 117.8796 cm^3
• 极化性: 36.440792 Å^3
• 极化表面积: 114.11 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: 0.05
• LOG S: -3.25
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5