2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 843997
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)COc2ccc(CN(Cc3c(cncc3)C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccncc1C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-17-13-22-10-9-19(17)15-23(2)14-18-5-7-20(8-6-18)26-16-21(25)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14-16H2,1-2H3
• InChIKey: YIQZSJOTTJMFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: N-methyl-1-(3-methylpyridin-4-yl)-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586693
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.358881
• LogD (pH = 7.4): 1.4181461
• Log P: 2.3013837
• Molar Refractivity: 103.802 cm^3
• Polarizability: 40.040363 Å^3
• Polar Surface Area: 45.67 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: 2.11
• LOG S: -2.28
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7