2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 555241
• Molecular Formular: C24H36N2O2S
• Molecular Mass: 416.61984
• Monoisotopic Mass: 416.2497494
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2ccc(CN3CCSCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCSCC1)CC1CCCC1
• InChI: InChI=1S/C24H36N2O2S/c27-24(16-20-4-1-2-5-20)26-11-3-6-22(18-26)19-28-23-9-7-21(8-10-23)17-25-12-14-29-15-13-25/h7-10,20,22H,1-6,11-19H2
• InChIKey: DFOACCXIBWFRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethanone
• Synonyms: 4-(4-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3677398
• LogD (pH = 7.4): 3.1166058
• Log P: 3.731523
• Molar Refractivity: 122.0418 cm^3
• Polarizability: 47.765285 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7