1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one

• ChemBase ID: 356976
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: N1(C(=O)CCC(C(=O)N2CCSCC2)C1)Cc1ncccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H21N3O2S/c20-15-5-4-13(16(21)18-7-9-22-10-8-18)11-19(15)12-14-3-1-2-6-17-14/h1-3,6,13H,4-5,7-12H2
• InChIKey: XVXFMYSCKSGNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• Synonyms: 1-(2-pyridinylmethyl)-5-(4-thiomorpholinylcarbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.03944169
• LogD (pH = 7.4): 0.056900732
• Log P: 0.05712827
• Molar Refractivity: 86.7507 cm^3
• Polarizability: 33.71883 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.22
• LOG S: -1.07
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3