(4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 502489
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H23NO2S/c1-2-18-10-17(13-23-18)19(22)20-8-7-16(11-20)9-14-3-5-15(12-21)6-4-14/h3-6,10,13,16,21H,2,7-9,11-12H2,1H3
• InChIKey: NBWLUQUYFBZMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: [4-({1-[(5-ethyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7239027
• LogD (pH = 7.4): 3.7239027
• Log P: 3.723903
• Molar Refractivity: 95.1404 cm^3
• Polarizability: 35.9513 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -4.02
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5