4-(2-{1-[2-(phenylsulfanyl)ethyl]piperidin-2-yl}ethyl)morpholine

• ChemBase ID: 634316
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(C(CCN2CCOCC2)CCCC1)CCSc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1CCSc1ccccc1
• InChI: InChI=1S/C19H30N2OS/c1-2-7-19(8-3-1)23-17-14-21-10-5-4-6-18(21)9-11-20-12-15-22-16-13-20/h1-3,7-8,18H,4-6,9-17H2
• InChIKey: ISGZOAKKCKVGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[2-(phenylsulfanyl)ethyl]piperidin-2-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{1-[2-(phenylsulfanyl)ethyl]piperidin-2-yl}ethyl)morpholine
• Synonyms: 4-(2-{1-[2-(phenylthio)ethyl]-2-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.925448
• LogD (pH = 7.4): 0.96912456
• Log P: 3.130659
• Molar Refractivity: 100.8104 cm^3
• Polarizability: 39.62584 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -3.64
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7