[1-(4-methanesulfonylbenzoyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase ID: 457001
• Molecular Formular: C17H25NO5S
• Molecular Mass: 355.4491
• Monoisotopic Mass: 355.14534391
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(CO)(CCC2)CCOC)cc1)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H25NO5S/c1-23-11-9-17(13-19)8-3-10-18(12-17)16(20)14-4-6-15(7-5-14)24(2,21)22/h4-7,19H,3,8-13H2,1-2H3
• InChIKey: CUBVZHJMGKSMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methanesulfonylbenzoyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-methanesulfonylbenzoyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[4-(methylsulfonyl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.075131826
• LogD (pH = 7.4): 0.075131975
• Log P: 0.07513199
• Molar Refractivity: 93.0007 cm^3
• Polarizability: 36.347866 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -0.94
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6