[3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 723202
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N(Cc1ccncc1)(CC1OCCC1)CCCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCCN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O/c1-18-6-8-19(9-7-18)4-2-14-23(17-21-5-3-15-24-21)16-20-10-12-22-13-11-20/h6-13,21H,2-5,14-17H2,1H3
• InChIKey: AAGUMYWXGXCFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [3-(4-methylphenyl)propyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: 3-(4-methylphenyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97581136
• LogD (pH = 7.4): 2.639952
• Log P: 4.0866838
• Molar Refractivity: 99.7083 cm^3
• Polarizability: 38.809925 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.13
• LOG S: -3.7
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8