1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 692639
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCCC(C1)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-22(23(28)27(25(18)2)21-13-7-4-8-14-21)17-26-15-9-12-20(16-26)24-19-10-5-3-6-11-19/h3-8,10-11,13-14,20,24H,9,12,15-17H2,1-2H3
• InChIKey: WVQLBNHPIJNYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}pyrazol-3-one
• Synonyms: 4-[(3-anilino-1-piperidinyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30508387
• LogD (pH = 7.4): 1.3701729
• Log P: 2.7825613
• Molar Refractivity: 115.7694 cm^3
• Polarizability: 43.49534 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.19
• LOG S: -4.46
• Polar Surface Area: 42.2 Å^2
• Rotatable Bonds: 5