2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 532113
• Molecular Formular: C30H35FN4O3
• Molecular Mass: 518.6223032
• Monoisotopic Mass: 518.26931922
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC
• InChI: InChI=1S/C30H35FN4O3/c1-38-28-12-5-2-9-23(28)26-14-13-24(30(37)35-16-7-6-8-22(35)15-21-36)29(32-26)34-19-17-33(18-20-34)27-11-4-3-10-25(27)31/h2-5,9-14,22,36H,6-8,15-21H2,1H3
• InChIKey: BHLCANGFQKDXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-2-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923279
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7834697
• LogD (pH = 7.4): 4.7922907
• Log P: 4.792404
• Molar Refractivity: 148.4773 cm^3
• Polarizability: 56.67729 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -7.07
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 6