[3-({1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 863198
• Molecular Formular: C18H23NOS
• Molecular Mass: 301.44632
• Monoisotopic Mass: 301.15003536
• SMILES: s1c(ccc1C)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23NOS/c1-14-5-6-18(21-14)12-19-8-7-16(11-19)9-15-3-2-4-17(10-15)13-20/h2-6,10,16,20H,7-9,11-13H2,1H3
• InChIKey: PXEZEKYAXLVEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [3-({1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [3-({1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60663074
• LogD (pH = 7.4): 1.6047632
• Log P: 4.055178
• Molar Refractivity: 90.0714 cm^3
• Polarizability: 34.56431 Å^3
• Polar Surface Area: 23.47 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: 3.17
• LOG S: -3.1
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5