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

• ChemBase ID: 865444
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.1937 cm^3
• Polarizability: 30.763649 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.134939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8122197
• LogD (pH = 7.4): -0.47772175
• Log P: -0.34434992

供应商提供(Chembridge)

• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.38
• LOG S: -2.44