4-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 412644
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)CCCC3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-18-8-4-3-7-17(18)22-9-11-23(12-10-22)20(26)15-13-19(25)21-16-6-2-1-5-14(15)16/h1-2,5-6,13,17-18,24H,3-4,7-12H2,(H,21,25)/t17-,18-/m0/s1
• InChIKey: CSLKRBGSSSRJES-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-({4-[(1S*,2S*)-2-hydroxycyclohexyl]-1-piperazinyl}carbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94328904
• LogD (pH = 7.4): 0.7792311
• Log P: 1.3001256
• Molar Refractivity: 101.3198 cm^3
• Polarizability: 38.303555 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.54
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2