N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 688894
• Molecular Formular: C20H27ClN4
• Molecular Mass: 358.90818
• Monoisotopic Mass: 358.19242456
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4/c1-3-5-19-13-20(24-15(2)23-19)25-10-8-18(9-11-25)22-14-16-6-4-7-17(21)12-16/h4,6-7,12-13,18,22H,3,5,8-11,14H2,1-2H3
• InChIKey: PJTJLIIPQZXHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(3-chlorobenzyl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009839364
• LogD (pH = 7.4): 2.3201132
• Log P: 4.5696754
• Molar Refractivity: 105.482 cm^3
• Polarizability: 40.185497 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -4.4
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6