N-({1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 558890
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(CNC(=O)C)CC1)N
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H22N6O2/c1-9(20)15-8-10-4-6-19(7-5-10)12(21)3-2-11-16-13(14)18-17-11/h10H,2-8H2,1H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: HHFAAIQNAJPLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.96106774
• LogD (pH = 7.4): -0.9649294
• Log P: -0.92889065
• Molar Refractivity: 79.8701 cm^3
• Polarizability: 29.41516 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.68
• LOG S: -1.22
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5