1-(2-fluorophenyl)-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 722808
• Molecular Formular: C29H34FN3O2S
• Molecular Mass: 507.6625632
• Monoisotopic Mass: 507.23557656
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C29H34FN3O2S/c1-22-11-17-36-28(22)29(34)33-12-5-7-24(20-33)21-35-25-8-4-6-23(18-25)19-31-13-15-32(16-14-31)27-10-3-2-9-26(27)30/h2-4,6,8-11,17-18,24H,5,7,12-16,19-21H2,1H3
• InChIKey: AGFGIGCTHPDOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-[3-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9858453
• LogD (pH = 7.4): 5.467198
• Log P: 5.674248
• Molar Refractivity: 144.872 cm^3
• Polarizability: 54.570644 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -5.89
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7