3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 365849
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H21FN4O2/c1-11-9-12(2)22-19(26)17(11)20(27)25-8-4-3-5-16(25)18-23-14-7-6-13(21)10-15(14)24-18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZYYGXNGNPYPJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.897432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8696992
• LogD (pH = 7.4): 1.9771717
• Log P: 1.9788706
• Molar Refractivity: 100.7901 cm^3
• Polarizability: 38.718754 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.43
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2