2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase ID: 845820
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O2/c1-22-15-18-8-5-11-21(18)13-16-6-4-9-19(12-16)23-14-17-7-2-3-10-20-17/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3/t18-/m0/s1
• InChIKey: WDUMQJPJWOIAJO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC Traditional name: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• Synonyms: 2-[(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36960244
• LogD (pH = 7.4): 1.290395
• Log P: 2.7638328
• Molar Refractivity: 91.2521 cm^3
• Polarizability: 35.923264 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -0.81
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7