4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]thiomorpholine

• ChemBase ID: 418918
• Molecular Formular: C25H32N2O2S
• Molecular Mass: 424.59878
• Monoisotopic Mass: 424.21844927
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2ccc(CN3CCSCC3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C25H32N2O2S/c1-20-4-8-23(9-5-20)25(28)27-12-2-3-22(18-27)19-29-24-10-6-21(7-11-24)17-26-13-15-30-16-14-26/h4-11,22H,2-3,12-19H2,1H3
• InChIKey: LHUZHERFISLALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]thiomorpholine
• IUPAC Traditional name: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]thiomorpholine
• Synonyms: 4-(4-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}benzyl)thiomorpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.13
• LOG S: -5.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 126.5772 cm^3
• Polarizability: 48.590324 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8778017
• LogD (pH = 7.4): 3.6266665
• Log P: 4.241584