4-{[1-(2-phenoxyethanesulfonyl)piperidin-2-yl]methyl}morpholine

• ChemBase ID: 508580
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: S(=O)(=O)(N1C(CN2CCOCC2)CCCC1)CCOc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCCC1CN1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C18H28N2O4S/c21-25(22,15-14-24-18-7-2-1-3-8-18)20-9-5-4-6-17(20)16-19-10-12-23-13-11-19/h1-3,7-8,17H,4-6,9-16H2
• InChIKey: DKJSJEBGJAGKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-phenoxyethanesulfonyl)piperidin-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[1-(2-phenoxyethanesulfonyl)piperidin-2-yl]methyl}morpholine
• Synonyms: 4-({1-[(2-phenoxyethyl)sulfonyl]-2-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6388655
• LogD (pH = 7.4): 1.3919529
• Log P: 1.4186187
• Molar Refractivity: 97.4421 cm^3
• Polarizability: 39.192043 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.67
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6