4-[4-(piperidin-3-yl)benzoyl]thiomorpholine

• ChemBase ID: 777504
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: C(=O)(N1CCSCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCSCC1
• InChI: InChI=1S/C16H22N2OS/c19-16(18-8-10-20-11-9-18)14-5-3-13(4-6-14)15-2-1-7-17-12-15/h3-6,15,17H,1-2,7-12H2
• InChIKey: HLRRNQQFGMWELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperidin-3-yl)benzoyl]thiomorpholine
• IUPAC Traditional name: 4-[4-(piperidin-3-yl)benzoyl]thiomorpholine
• Synonyms: 4-(4-piperidin-3-ylbenzoyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4029053
• LogD (pH = 7.4): -0.69067734
• Log P: 1.8154156
• Molar Refractivity: 85.6339 cm^3
• Polarizability: 32.785698 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.1
• LOG S: -2.26
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2