2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 839714
• Molecular Formular: C21H34N2OS
• Molecular Mass: 362.57246
• Monoisotopic Mass: 362.23918472
• SMILES: N1(C2CCSCC2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)C1CCSCC1)(O)C
• InChI: InChI=1S/C21H34N2OS/c1-21(2,24)10-7-18-3-5-19(6-4-18)17-22-11-13-23(14-12-22)20-8-15-25-16-9-20/h3-6,20,24H,7-17H2,1-2H3
• InChIKey: RWTIZFRHFCDOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.062488478
• LogD (pH = 7.4): 1.6450564
• Log P: 3.2774541
• Molar Refractivity: 110.3328 cm^3
• Polarizability: 43.176365 Å^3
• Polar Surface Area: 26.71 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: 2.37
• LOG S: -2.86
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6