{3-[(3-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidin-3-yl}methanol

• ChemBase ID: 753633
• Molecular Formular: C18H21ClN2O3S
• Molecular Mass: 380.88894
• Monoisotopic Mass: 380.09614122
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1cnccc1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cccnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3S/c19-16-5-1-4-15(10-16)11-18(14-22)7-3-9-21(13-18)25(23,24)17-6-2-8-20-12-17/h1-2,4-6,8,10,12,22H,3,7,9,11,13-14H2
• InChIKey: LSXGPTLUVFTDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidin-3-yl}methanol
• Synonyms: [3-(3-chlorobenzyl)-1-(3-pyridinylsulfonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3039274
• LogD (pH = 7.4): 2.303942
• Log P: 2.3039422
• Molar Refractivity: 98.1396 cm^3
• Polarizability: 38.972923 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.62
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4