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

• ChemBase ID: 318131
• Molecular Formular: C19H26N2OS
• Molecular Mass: 330.48754
• Monoisotopic Mass: 330.17658446
• SMILES: N1(C(c2nccs2)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC1c1nccs1)(O)C
• InChI: InChI=1S/C19H26N2OS/c1-19(2,22)10-9-15-5-7-16(8-6-15)14-21-12-3-4-17(21)18-20-11-13-23-18/h5-8,11,13,17,22H,3-4,9-10,12,14H2,1-2H3
• InChIKey: WLPJACFPANILSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.532384
• LogD (pH = 7.4): 3.2181199
• Log P: 3.6518605
• Molar Refractivity: 96.2639 cm^3
• Polarizability: 37.449085 Å^3
• Polar Surface Area: 36.36 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: 3.1
• LOG S: -3.25
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6