3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 825088
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2CC(c3nc4c(o3)cccc4)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: O=c1[nH]c2CCCc2cc1C(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19-15(11-13-5-3-8-16(13)22-19)21(26)24-10-4-6-14(12-24)20-23-17-7-1-2-9-18(17)27-20/h1-2,7,9,11,14H,3-6,8,10,12H2,(H,22,25)
• InChIKey: DQZVIFRHLXNWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.96335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6440364
• LogD (pH = 7.4): 1.6439338
• Log P: 1.6440389
• Molar Refractivity: 101.3061 cm^3
• Polarizability: 39.353516 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.32