2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol

• ChemBase ID: 630137
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C24H25N3O/c1-2-3-21-14-18(4-5-24(21)28)16-27-13-9-22(17-27)20-8-12-26-23(15-20)19-6-10-25-11-7-19/h2,4-8,10-12,14-15,22,28H,1,3,9,13,16-17H2
• InChIKey: MHVRPFUBGUWRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-4-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)phenol
• Synonyms: 2-allyl-4-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.965921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84868824
• LogD (pH = 7.4): 2.3229504
• Log P: 3.5576327
• Molar Refractivity: 113.4269 cm^3
• Polarizability: 44.975685 Å^3
• Polar Surface Area: 49.25 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: 3.74
• LOG S: -3.51
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6