3-[2-({1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase ID: 698882
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C1(=O)N(CCNC2CCN(c3cc(n4nccc4)ccc3)CC2)CCCO1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H27N5O2/c26-20-24(10-3-15-27-20)14-9-21-17-6-12-23(13-7-17)18-4-1-5-19(16-18)25-11-2-8-22-25/h1-2,4-5,8,11,16-17,21H,3,6-7,9-10,12-15H2
• InChIKey: YWQUXUADXUGGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-[2-({1-[3-(pyrazol-1-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• Synonyms: 3-[2-({1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6352147
• LogD (pH = 7.4): -0.6129169
• Log P: 1.5641311
• Molar Refractivity: 105.815 cm^3
• Polarizability: 40.7702 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.21
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6