4-({2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)morpholine

• ChemBase ID: 570643
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)ccc(CN2CCCC2)c1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C21H27N3O/c1-2-6-20(19(5-1)17-24-11-13-25-14-12-24)21-8-7-18(15-22-21)16-23-9-3-4-10-23/h1-2,5-8,15H,3-4,9-14,16-17H2
• InChIKey: PBOXAZSUMPHVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)morpholine
• Synonyms: 4-{2-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]benzyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0362532
• LogD (pH = 7.4): 1.0038719
• Log P: 2.8587396
• Molar Refractivity: 102.3662 cm^3
• Polarizability: 41.150597 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -2.92
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5