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

• ChemBase ID: 629782
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccs3)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H24N2O3S/c1-13-8-10-27-19(13)18(24)15-6-4-9-23(12-15)21(26)16-11-14-5-2-3-7-17(14)22-20(16)25/h8,10-11,15H,2-7,9,12H2,1H3,(H,22,25)
• InChIKey: UBTSKLJURAEZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-({3-[(3-methyl-2-thienyl)carbonyl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6028717
• LogD (pH = 7.4): 2.6027684
• Log P: 2.6028736
• Molar Refractivity: 107.1352 cm^3
• Polarizability: 40.043922 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.81
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 3