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

• ChemBase ID: 313448
• Molecular Formular: C30H38N4O3
• Molecular Mass: 502.64772
• Monoisotopic Mass: 502.2943911
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(COc3ccc(CN4CCOCC4)cc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C30H38N4O3/c1-23-18-24(2)34(31-23)21-26-5-9-28(10-6-26)30(35)33-13-3-4-27(20-33)22-37-29-11-7-25(8-12-29)19-32-14-16-36-17-15-32/h5-12,18,27H,3-4,13-17,19-22H2,1-2H3
• InChIKey: RSPAGKHNFPOWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3936968
• LogD (pH = 7.4): 3.5507941
• Log P: 3.631768
• Molar Refractivity: 158.5076 cm^3
• Polarizability: 56.130527 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -5.49
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 8