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

• ChemBase ID: 601303
• Molecular Formular: C21H25ClFNO3S
• Molecular Mass: 425.9445032
• Monoisotopic Mass: 425.12277057
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H25ClFNO3S/c22-19-15-18(8-9-20(19)23)28(26,27)24-13-11-21(16-25,12-14-24)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,25H,4,7,10-14,16H2
• InChIKey: BEFICDKYPZCYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chloro-4-fluorobenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(3-chloro-4-fluorobenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3975463
• LogD (pH = 7.4): 4.3975463
• Log P: 4.3975463
• Molar Refractivity: 109.8689 cm^3
• Polarizability: 43.177765 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -5.84
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6