3-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase ID: 843931
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: C(=O)(N1CCSCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N2O4S/c1-25-13-8-19(23)21-9-6-18(7-10-21)26-17-4-2-16(3-5-17)20(24)22-11-14-27-15-12-22/h2-5,18H,6-15H2,1H3
• InChIKey: JJXDHBUPKYQAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• Synonyms: 4-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79131716
• LogD (pH = 7.4): 0.7913174
• Log P: 0.7913174
• Molar Refractivity: 107.6282 cm^3
• Polarizability: 41.30542 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.71
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5