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

• ChemBase ID: 495895
• Molecular Formular: C30H36N2O2S
• Molecular Mass: 488.68404
• Monoisotopic Mass: 488.2497494
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H36N2O2S/c1-23-15-19-35-29(23)30(33)32-16-5-6-25(21-32)22-34-28-11-9-24(10-12-28)20-31-17-13-27(14-18-31)26-7-3-2-4-8-26/h2-4,7-12,15,19,25,27H,5-6,13-14,16-18,20-22H2,1H3
• InChIKey: LQQYPBZJZURPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8673556
• LogD (pH = 7.4): 4.4642467
• Log P: 6.0644956
• Molar Refractivity: 144.8926 cm^3
• Polarizability: 55.54569 Å^3
• Polar Surface Area: 32.78 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: 5.86
• LOG S: -7.03
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7