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

• ChemBase ID: 457789
• Molecular Formular: C21H26ClNO3S
• Molecular Mass: 407.95404
• Monoisotopic Mass: 407.13219238
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClNO3S/c22-19-9-4-10-20(16-19)27(25,26)23-14-12-21(17-24,13-15-23)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,24H,5,8,11-15,17H2
• InChIKey: SCSSEYREGHQZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2548447
• LogD (pH = 7.4): 4.2548447
• Log P: 4.2548447
• Molar Refractivity: 109.6525 cm^3
• Polarizability: 43.454494 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: 4.77
• LOG S: -5.54
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6