{4-[3-(azetidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-yl}methanol

• ChemBase ID: 669109
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1CC(N(CC1)C)CO)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: OCC1CN(CCN1C)S(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C16H23N3O4S/c1-17-8-9-19(11-14(17)12-20)24(22,23)15-5-2-4-13(10-15)16(21)18-6-3-7-18/h2,4-5,10,14,20H,3,6-9,11-12H2,1H3
• InChIKey: VUSOXECAELNWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(azetidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {4-[3-(azetidine-1-carbonyl)benzenesulfonyl]-1-methylpiperazin-2-yl}methanol
• Synonyms: (4-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-1-methylpiperazin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0598854
• LogD (pH = 7.4): -0.58143705
• Log P: -0.57015944
• Molar Refractivity: 91.7901 cm^3
• Polarizability: 35.754787 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.14
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3