N1,N1-dimethyl-N3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 558043
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)N(C)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H21N7O3/c1-22(2)16(25)23-8-3-5-11(10-23)15(24)19-9-12-20-14(21-26-12)13-17-6-4-7-18-13/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,19,24)
• InChIKey: RMYROVAYYGNUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.593528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18157116
• LogD (pH = 7.4): 0.18156882
• Log P: 0.18157136
• 摩尔折射率: 114.5822 cm^3
• 极化性: 34.658478 Å^3
• 极化表面积: 117.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.67
• 极化表面积: 117.35 Å^2
• 可自由旋转的化学键: 4