1-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine

• ChemBase ID: 482408
• Molecular Formular: C21H24ClFN4O
• Molecular Mass: 402.8928632
• Monoisotopic Mass: 402.16226731
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H24ClFN4O/c22-20-14-16(7-8-24-20)21(28)27-9-3-4-17(15-27)25-10-12-26(13-11-25)19-6-2-1-5-18(19)23/h1-2,5-8,14,17H,3-4,9-13,15H2
• InChIKey: TZTSMIJSMCCYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• Synonyms: 1-[1-(2-chloroisonicotinoyl)-3-piperidinyl]-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.783367
• LogD (pH = 7.4): 3.1115801
• Log P: 3.2429385
• Molar Refractivity: 110.6343 cm^3
• Polarizability: 41.258823 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -4.52
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3