{3-[(3-chlorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase ID: 557306
• Molecular Formular: C19H26ClN3OS
• Molecular Mass: 379.94724
• Monoisotopic Mass: 379.14851115
• SMILES: c1(ncc(s1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3OS/c1-22(2)18-21-11-17(25-18)12-23-8-4-7-19(13-23,14-24)10-15-5-3-6-16(20)9-15/h3,5-6,9,11,24H,4,7-8,10,12-14H2,1-2H3
• InChIKey: AVWQOUDJUMTIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• Synonyms: (3-(3-chlorobenzyl)-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2823095
• LogD (pH = 7.4): 3.054448
• Log P: 3.9931545
• Molar Refractivity: 105.7823 cm^3
• Polarizability: 40.452705 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.03
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5