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

• ChemBase ID: 584520
• Molecular Formular: C31H38FN3O3S
• Molecular Mass: 551.7151232
• Monoisotopic Mass: 551.26179131
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2c(ccc(c2)CN2CCN(c3ccc(cc3)F)CC2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1sccc1C)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C31H38FN3O3S/c1-23-13-20-39-30(23)31(36)35-14-4-3-5-27(35)12-19-38-29-21-24(6-11-28(29)37-2)22-33-15-17-34(18-16-33)26-9-7-25(32)8-10-26/h6-11,13,20-21,27H,3-5,12,14-19,22H2,1-2H3
• InChIKey: GKYXAMMOPSSNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1952934
• LogD (pH = 7.4): 5.730362
• Log P: 5.976351
• Molar Refractivity: 155.8616 cm^3
• Polarizability: 58.93708 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.7
• LOG S: -6.67
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8