{1-[3-(azetidine-1-carbonyl)benzenesulfonyl]piperidin-2-yl}methanol

• ChemBase ID: 405056
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1C(CO)CCCC1)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: OCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C16H22N2O4S/c19-12-14-6-1-2-10-18(14)23(21,22)15-7-3-5-13(11-15)16(20)17-8-4-9-17/h3,5,7,11,14,19H,1-2,4,6,8-10,12H2
• InChIKey: GTAHMVQMMGCFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(azetidine-1-carbonyl)benzenesulfonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[3-(azetidine-1-carbonyl)benzenesulfonyl]piperidin-2-yl}methanol
• Synonyms: (1-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43308705
• LogD (pH = 7.4): 0.4330871
• Log P: 0.43308714
• Molar Refractivity: 87.882 cm^3
• Polarizability: 34.225273 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.92
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3