1-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 761849
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2[nH]nnc2)CC1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N6O2/c22-14(12-9-16-19-18-12)20-7-5-10(6-8-20)21-13-4-2-1-3-11(13)17-15(21)23/h1-4,9-10H,5-8H2,(H,17,23)(H,16,18,19)
• InChIKey: KLORWMDZZIENJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1324635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0530631
• LogD (pH = 7.4): -0.9866188
• Log P: 0.14159292
• Molar Refractivity: 85.4254 cm^3
• Polarizability: 30.684017 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.42
• LOG S: -2.43
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 2