5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 468155
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H27N5O3/c1-28-18-7-3-2-6-17(18)24-11-9-23(10-12-24)15-5-4-8-25(14-15)20(27)16-13-19(26)22-21-16/h2-3,6-7,13,15H,4-5,8-12,14H2,1H3,(H2,21,22,26)
• InChIKey: FREIHCQXVOJFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyrazol-3-one
• Synonyms: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.942264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1404405
• LogD (pH = 7.4): -0.8380666
• Log P: -1.0582889
• Molar Refractivity: 118.8046 cm^3
• Polarizability: 40.602417 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.59
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4