2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 664117
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25FN4O2/c22-16-5-7-17(8-6-16)24-11-13-25(14-12-24)18-3-2-10-26(15-18)21(28)20-19(27)4-1-9-23-20/h1,4-9,18,27H,2-3,10-15H2
• InChIKey: ODDBTPHOJWKXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7490854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.425008
• LogD (pH = 7.4): 2.6968765
• Log P: 2.6129093
• Molar Refractivity: 106.3771 cm^3
• Polarizability: 39.932465 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.93
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3