1-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 865444
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(onc1C)C(NC(=O)CN1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H23N5O3/c1-3-11(14-16-9(2)18-22-14)17-12(20)8-19-6-4-10(5-7-19)13(15)21/h10-11H,3-8H2,1-2H3,(H2,15,21)(H,17,20)
• InChIKey: CCXOGTXVVOZQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 81.1937 cm^3
• 极化性: 30.763649 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.134939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8122197
• LogD (pH = 7.4): -0.47772175
• Log P: -0.34434992

Provided by Chembridge

• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.44