3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 424421
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H26N4O2/c1-13(2)17-8-7-16(21(27)24-17)22(28)26-11-9-15(10-12-26)20-23-18-6-4-5-14(3)19(18)25-20/h4-8,13,15H,9-12H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: IYJRPJJEPKQLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.682218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1710796
• LogD (pH = 7.4): 2.5191104
• Log P: 2.5265288
• Molar Refractivity: 110.7385 cm^3
• Polarizability: 42.66859 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3