3-[2-({1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase ID: 583902
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C1(=O)N(CCNC2CCN(c3cc(c4[nH]ncc4)ccc3)CC2)CCCO1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H27N5O2/c26-20-25(10-2-14-27-20)13-9-21-17-6-11-24(12-7-17)18-4-1-3-16(15-18)19-5-8-22-23-19/h1,3-5,8,15,17,21H,2,6-7,9-14H2,(H,22,23)
• InChIKey: VDTCSQIVUWDKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-[2-({1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• Synonyms: 3-[2-({1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8512853
• LogD (pH = 7.4): -0.8273289
• Log P: 1.3497231
• Molar Refractivity: 106.1544 cm^3
• Polarizability: 41.441364 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.21
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 6