[1-(2-methanesulfonylethyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

• ChemBase ID: 683669
• Molecular Formular: C13H27NO4S
• Molecular Mass: 293.42278
• Monoisotopic Mass: 293.16607935
• SMILES: S(=O)(=O)(CCN1CC(CO)(CCC1)CCCOC)C
• Canonical SMILES: COCCCC1(CO)CCCN(C1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H27NO4S/c1-18-9-4-6-13(12-15)5-3-7-14(11-13)8-10-19(2,16)17/h15H,3-12H2,1-2H3
• InChIKey: CABHHGZEKSTLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methanesulfonylethyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-methanesulfonylethyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• Synonyms: {3-(3-methoxypropyl)-1-[2-(methylsulfonyl)ethyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2203324
• LogD (pH = 7.4): -0.8642761
• Log P: -0.72198415
• Molar Refractivity: 76.7238 cm^3
• Polarizability: 30.988321 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: 0.12
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8