5-chloro-3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 324789
• Molecular Formular: C16H18ClN5O2
• Molecular Mass: 347.79942
• Monoisotopic Mass: 347.11490252
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C3CC3)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C16H18ClN5O2/c17-11-7-13(15(23)18-8-11)16(24)21-5-3-12(4-6-21)22-9-14(19-20-22)10-1-2-10/h7-10,12H,1-6H2,(H,18,23)
• InChIKey: DBMHXSVUYQAANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2372675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5210694
• LogD (pH = 7.4): 0.5155922
• Log P: 0.52114403
• Molar Refractivity: 101.2235 cm^3
• Polarizability: 33.649376 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -2.39
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3