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

• ChemBase ID: 711330
• Molecular Formular: C29H34N2O2S
• Molecular Mass: 474.65746
• Monoisotopic Mass: 474.23409934
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O2S/c32-29(28-9-5-19-34-28)31-16-4-6-24(21-31)22-33-27-12-10-23(11-13-27)20-30-17-14-26(15-18-30)25-7-2-1-3-8-25/h1-3,5,7-13,19,24,26H,4,6,14-18,20-22H2
• InChIKey: MLJHIPJDIZQFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 139.8514 cm^3
• Polarizability: 53.787163 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3539343
• LogD (pH = 7.4): 3.9508255
• Log P: 5.5510745

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 5.36
• LOG S: -6.45