1-[(4-chlorophenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 556358
• Molecular Formular: C20H27ClN4
• Molecular Mass: 358.90818
• Monoisotopic Mass: 358.19242456
• SMILES: N1(Cc2ccc(Cl)cc2)CC(NCc2cnc(nc2)CCC)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN4/c1-2-4-20-23-12-17(13-24-20)11-22-19-5-3-10-25(15-19)14-16-6-8-18(21)9-7-16/h6-9,12-13,19,22H,2-5,10-11,14-15H2,1H3
• InChIKey: ZUXMLVPDUQGOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• Synonyms: 1-(4-chlorobenzyl)-N-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59123707
• LogD (pH = 7.4): 2.4000478
• Log P: 3.8746374
• Molar Refractivity: 104.4703 cm^3
• Polarizability: 40.655556 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -3.79
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5