3-phenyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 556577
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C1(CN(CC1)Cc1ccc(OCc2ncccc2)cc1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)OCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(20-6-2-1-3-7-20)13-15-25(18-23)16-19-9-11-22(12-10-19)27-17-21-8-4-5-14-24-21/h1-12,14,26H,13,15-18H2
• InChIKey: JVQXXEVTTWHYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-phenyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: 3-phenyl-1-[4-(pyridin-2-ylmethoxy)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.094758056
• LogD (pH = 7.4): 1.7386099
• Log P: 3.2515855
• Molar Refractivity: 106.3585 cm^3
• Polarizability: 41.77354 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -1.64
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6