{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase ID: 857919
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(Cc1cc(ncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C21H29N3O/c1-17-12-19(8-9-22-17)15-23(2)14-18-6-7-21(25-3)20(13-18)16-24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14-16H2,1-3H3
• InChIKey: XDRLRZSTKCNTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC Traditional name: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• Synonyms: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4403088
• LogD (pH = 7.4): 0.9734336
• Log P: 2.7423365
• Molar Refractivity: 104.1948 cm^3
• Polarizability: 40.38613 Å^3
• Polar Surface Area: 28.6 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: 2.7
• LOG S: -1.67
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7