2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 680336
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)CSC)CC2)ccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N2O4S/c1-26-14-18(22)20-7-5-16(6-8-20)25-17-4-2-3-15(13-17)19(23)21-9-11-24-12-10-21/h2-4,13,16H,5-12,14H2,1H3
• InChIKey: HSINJCKEFYFPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 4-[3-({1-[(methylthio)acetyl]-4-piperidinyl}oxy)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76234156
• LogD (pH = 7.4): 0.7623416
• Log P: 0.7623416
• Molar Refractivity: 102.67 cm^3
• Polarizability: 39.471348 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.17
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4