1-(piperidin-1-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethan-1-one

• ChemBase ID: 862127
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: C(=O)(N1CCCCC1)COc1c(CN2CCSCC2)cccc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccccc1CN1CCSCC1
• InChI: InChI=1S/C18H26N2O2S/c21-18(20-8-4-1-5-9-20)15-22-17-7-3-2-6-16(17)14-19-10-12-23-13-11-19/h2-3,6-7H,1,4-5,8-15H2
• InChIKey: VITJPZBUFJWLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-(piperidin-1-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]ethanone
• Synonyms: 4-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.025927074
• LogD (pH = 7.4): 1.6575624
• Log P: 2.086889
• Molar Refractivity: 96.2662 cm^3
• Polarizability: 37.43811 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5