4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine

• ChemBase ID: 460616
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCOCC3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O/c1-17-13-18(2)25(22-17)20-6-3-5-19(14-20)15-23-8-4-7-21(16-23)24-9-11-26-12-10-24/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3
• InChIKey: RSSHGNWIDQMDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)morpholine
• Synonyms: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66852444
• LogD (pH = 7.4): 0.9350823
• Log P: 2.5971012
• Molar Refractivity: 107.0084 cm^3
• Polarizability: 41.651733 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -2.35
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4