3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 430261
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O2/c27-21-16(12-14-6-1-2-8-17(14)25-21)22(28)26-11-5-7-15(13-26)20-23-18-9-3-4-10-19(18)24-20/h3-4,9-10,12,15H,1-2,5-8,11,13H2,(H,23,24)(H,25,27)
• InChIKey: RMAHSALDOCULGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.894481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8296661
• LogD (pH = 7.4): 2.0248942
• Log P: 2.0282462
• Molar Refractivity: 108.1525 cm^3
• Polarizability: 42.015305 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: 1.98
• LOG S: -3.64
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2