4'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 729650
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C1N(CCCn2ccnc2C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-15-21-11-14-23(15)12-4-13-24-17-6-3-2-5-16(17)22-19(18(24)25)7-9-20-10-8-19/h2-3,5-6,11,14,20,22H,4,7-10,12-13H2,1H3
• InChIKey: XNSRKGKEBFNKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-[3-(2-methylimidazol-1-yl)propyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.004398
• LogD (pH = 7.4): -2.3448362
• Log P: 0.21098612
• Molar Refractivity: 99.1144 cm^3
• Polarizability: 37.478523 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4