1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 688285
• Molecular Formular: C22H27NO2S
• Molecular Mass: 369.52028
• Monoisotopic Mass: 369.17625011
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H27NO2S/c24-18-22(14-12-19-8-3-1-4-9-19)13-7-15-23(17-22)21(25)16-26-20-10-5-2-6-11-20/h1-6,8-11,24H,7,12-18H2
• InChIKey: OQJGJAAXOWYKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: {3-(2-phenylethyl)-1-[(phenylthio)acetyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.744032
• LogD (pH = 7.4): 3.744032
• Log P: 3.744032
• Molar Refractivity: 108.7481 cm^3
• Polarizability: 42.41891 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -4.68
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7