N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase ID: 332413
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H23N3O3/c1-13(12-22)21-17(23)18(6-9-19-10-7-18)24-15-4-5-16-14(11-15)3-2-8-20-16/h2-5,8,11,13,19,22H,6-7,9-10,12H2,1H3,(H,21,23)/t13-/m1/s1
• InChIKey: SKDAEFJARULSIQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• Synonyms: N-[(1R)-2-hydroxy-1-methylethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.46632433
• Molar Refractivity: 90.1533 cm^3
• Polarizability: 36.81439 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.611083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7716699
• LogD (pH = 7.4): -1.7107497

供应商提供(Chembridge)

• Log P: 0.58
• LOG S: -2.1
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3