1-(3-phenylpropyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one

• ChemBase ID: 689987
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: C1(C(=O)N2CCSCC2)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c22-18-9-8-17(19(23)20-11-13-24-14-12-20)15-21(18)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2
• InChIKey: DVLGCABDPIPLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• IUPAC Traditional name: 1-(3-phenylpropyl)-5-(thiomorpholine-4-carbonyl)piperidin-2-one
• Synonyms: 1-(3-phenylpropyl)-5-(4-thiomorpholinylcarbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9265583
• LogD (pH = 7.4): 1.9265586
• Log P: 1.9265587
• Molar Refractivity: 98.7858 cm^3
• Polarizability: 38.288666 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -2.76
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5