1-(2-fluorophenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine

• ChemBase ID: 484841
• Molecular Formular: C25H28FN5O
• Molecular Mass: 433.5211232
• Monoisotopic Mass: 433.22778876
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H28FN5O/c26-23-9-1-2-10-24(23)29-16-14-28(15-17-29)22-8-4-12-30(19-22)25(32)20-6-3-7-21(18-20)31-13-5-11-27-31/h1-3,5-7,9-11,13,18,22H,4,8,12,14-17,19H2
• InChIKey: SIHWKKJZUQVJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1445973
• LogD (pH = 7.4): 3.5552661
• Log P: 3.7222075
• Molar Refractivity: 125.2868 cm^3
• Polarizability: 47.265972 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -5.56
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4