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

• ChemBase编号: 606590
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(nc(on1)CNC(=O)C1CN(CC(=O)N)CCC1)c1ncccn1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H19N7O3/c16-11(23)9-22-6-1-3-10(8-22)15(24)19-7-12-20-14(21-25-12)13-17-4-2-5-18-13/h2,4-5,10H,1,3,6-9H2,(H2,16,23)(H,19,24)
• InChIKey: ABESVGCAJYYKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.526797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4968593
• LogD (pH = 7.4): -0.9005012
• Log P: -0.59992075
• 摩尔折射率: 109.7477 cm^3
• 极化性: 33.201553 Å^3
• 极化表面积: 140.13 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: 2
• Log P: -1.55
• LOG S: -1.71
• 极化表面积: 140.13 Å^2
• 可自由旋转的化学键: 6