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

• ChemBase编号: 840849
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(on1)CNC(=O)C1CN(C2CCCC2)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N6O2/c25-18(13-5-3-10-24(12-13)14-6-1-2-7-14)21-11-15-22-17(23-26-15)16-19-8-4-9-20-16/h4,8-9,13-14H,1-3,5-7,10-12H2,(H,21,25)
• InChIKey: FKJMNGPVTCDMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.750255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6357204
• LogD (pH = 7.4): -0.58054835
• Log P: 1.9440749
• 摩尔折射率: 118.2541 cm^3
• 极化性: 36.694904 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: 1.08
• LOG S: -2.72
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5