4-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase ID: 616992
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCC(C1)N1CCOCC1)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)22-16(4)18(15(3)19-22)13-20-7-5-6-17(12-20)21-8-10-23-11-9-21/h14,17H,5-13H2,1-4H3
• InChIKey: RSQLFKTWDQKHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• IUPAC Traditional name: 4-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}morpholine
• Synonyms: 4-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3345096
• LogD (pH = 7.4): 0.40055642
• Log P: 1.7125257
• Molar Refractivity: 106.7175 cm^3
• Polarizability: 36.80417 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: 1.94
• LOG S: -1.26
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 3