5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 520725
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H27N5O3/c1-29-18-6-4-16(5-7-18)24-9-11-25(12-10-24)17-3-2-8-26(15-17)21(28)19-13-23-20(27)14-22-19/h4-7,13-14,17H,2-3,8-12,15H2,1H3,(H,23,27)
• InChIKey: HAXOZLFSHJPYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696832
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.25230473
• LogD (pH = 7.4): 1.306837
• Log P: 1.5774136
• Molar Refractivity: 110.7805 cm^3
• Polarizability: 41.901176 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.65
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4