5-{4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 835838
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3cc(Cl)ccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H20ClN5O2/c1-13-9-19(27)17(11-22-13)20(28)25-7-5-16(6-8-25)26-12-18(23-24-26)14-3-2-4-15(21)10-14/h2-4,9-12,16H,5-8H2,1H3,(H,22,27)
• InChIKey: YNRUMAGBIUTPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1974626
• LogD (pH = 7.4): 2.1974561
• Log P: 2.197464
• Molar Refractivity: 119.4758 cm^3
• Polarizability: 41.660686 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: 0.03
• LOG S: -3.44
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3