2-methyl-4-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 838065
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-20(2,24)11-10-15-6-8-16(9-7-15)19(23)22-13-4-3-5-17(22)18-21-12-14-25-18/h6-9,12,14,17,24H,3-5,10-11,13H2,1-2H3
• InChIKey: FABIYOGAEFEFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4528599
• LogD (pH = 7.4): 3.4530227
• Log P: 3.4530249
• Molar Refractivity: 101.194 cm^3
• Polarizability: 38.75936 Å^3
• Polar Surface Area: 53.43 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: 2.25
• LOG S: -3.73
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5