1-[(6-methoxypyridin-3-yl)methyl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 313797
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C1(CN(Cc2cnc(cc2)OC)CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc(cn1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-21-16-8-7-14(11-18-16)12-19-10-9-17(20,13-19)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12-13H2,1H3
• InChIKey: YQNMKWMDAUHPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxypyridin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[(6-methoxypyridin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[(6-methoxypyridin-3-yl)methyl]-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7187622
• LogD (pH = 7.4): 1.0498166
• Log P: 2.0400982
• Molar Refractivity: 82.5816 cm^3
• Polarizability: 32.16443 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -1.56
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4