1-[(2-methoxyphenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one

• ChemBase ID: 503359
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1(C(=O)CCC(C(=O)N2CCSCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-5-3-2-4-14(16)12-20-13-15(6-7-17(20)21)18(22)19-8-10-24-11-9-19/h2-5,15H,6-13H2,1H3
• InChIKey: KPAQXVMJEOZUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• Synonyms: 1-(2-methoxybenzyl)-5-(4-thiomorpholinylcarbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0356572
• LogD (pH = 7.4): 1.0356575
• Log P: 1.0356575
• Molar Refractivity: 95.893 cm^3
• Polarizability: 37.13157 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -1.98
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3