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

• ChemBase ID: 655405
• Molecular Formular: C21H29FN4
• Molecular Mass: 356.4801632
• Monoisotopic Mass: 356.23762517
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)CCC)C)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4/c1-3-7-21-23-12-17(13-24-21)14-25(2)19-9-6-11-26(16-19)15-18-8-4-5-10-20(18)22/h4-5,8,10,12-13,19H,3,6-7,9,11,14-16H2,1-2H3
• InChIKey: UIKLLLVSCYQRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86594886
• LogD (pH = 7.4): 2.686578
• Log P: 3.8653758
• Molar Refractivity: 105.1766 cm^3
• Polarizability: 40.281925 Å^3
• Polar Surface Area: 32.26 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: 3.98
• LOG S: -2.42
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5