4-{3-[(1-methanesulfonylpiperidin-4-yl)amino]butyl}phenol

• ChemBase ID: 696843
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: S(=O)(=O)(N1CCC(NC(CCc2ccc(cc2)O)C)CC1)C
• Canonical SMILES: CC(NC1CCN(CC1)S(=O)(=O)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C16H26N2O3S/c1-13(3-4-14-5-7-16(19)8-6-14)17-15-9-11-18(12-10-15)22(2,20)21/h5-8,13,15,17,19H,3-4,9-12H2,1-2H3
• InChIKey: CXHCMIGFNQOMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1-methanesulfonylpiperidin-4-yl)amino]butyl}phenol
• IUPAC Traditional name: 4-{3-[(1-methanesulfonylpiperidin-4-yl)amino]butyl}phenol
• Synonyms: 4-(3-{[1-(methylsulfonyl)piperidin-4-yl]amino}butyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.039592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1060064
• LogD (pH = 7.4): -1.6774067
• Log P: 0.40761837
• Molar Refractivity: 88.385 cm^3
• Polarizability: 35.382504 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -0.72
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5