2-methyl-4-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 709243
• Molecular Formular: C21H32N2O2S
• Molecular Mass: 376.55598
• Monoisotopic Mass: 376.21844927
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H32N2O2S/c1-21(2,25)10-7-17-3-5-18(6-4-17)20(24)23-11-8-19(9-12-23)22-13-15-26-16-14-22/h3-6,19,25H,7-16H2,1-2H3
• InChIKey: YAXCFSPNNLAZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6306041
• LogD (pH = 7.4): 1.100913
• Log P: 2.3222349
• Molar Refractivity: 110.9699 cm^3
• Polarizability: 42.61435 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.41
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5