[1-(4-methanesulfonylbenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase ID: 705187
• Molecular Formular: C22H29NO5S2
• Molecular Mass: 451.59936
• Monoisotopic Mass: 451.14871503
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H29NO5S2/c1-29(25,26)20-9-11-21(12-10-20)30(27,28)23-16-14-22(18-24,15-17-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,24H,5,8,13-18H2,1H3
• InChIKey: IUTHCWXCWYAFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methanesulfonylbenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(4-methanesulfonylbenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-{[4-(methylsulfonyl)phenyl]sulfonyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4911084
• LogD (pH = 7.4): 2.4911084
• Log P: 2.4911084
• Molar Refractivity: 118.8513 cm^3
• Polarizability: 47.578537 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -4.35
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 6