3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 359978
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C17H20N2O5/c1-24-11-2-3-14-12(6-11)16(22)13(7-18-14)17(23)19-5-4-10(9-20)15(21)8-19/h2-3,6-7,10,15,20-21H,4-5,8-9H2,1H3,(H,18,22)/t10-,15+/m1/s1
• InChIKey: AZTSXXUDIXYEOG-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• Synonyms: 3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-methoxy-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.770279
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.237
• LogD (pH = 7.4): -0.37987554
• Log P: -0.23477525
• Molar Refractivity: 88.9768 cm^3
• Polarizability: 33.26399 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -1.98
• Polar Surface Area: 102.86 Å^2
• Rotatable Bonds: 3