3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase ID: 649509
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: c1(c(nccc1)NC)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C19H24FN3O/c1-21-19-16(4-2-10-22-19)13-23(14-18-5-3-11-24-18)12-15-6-8-17(20)9-7-15/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,21,22)
• InChIKey: MHJQMXJOXMBKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-N-methylpyridin-2-amine
• Synonyms: 3-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0677488
• LogD (pH = 7.4): 2.7208247
• Log P: 3.04997
• Molar Refractivity: 96.0348 cm^3
• Polarizability: 36.028732 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.58
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7