N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase ID: 456134
• Molecular Formular: C20H27FN4
• Molecular Mass: 342.4535832
• Monoisotopic Mass: 342.2219751
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)CC)C)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4/c1-3-20-22-11-16(12-23-20)13-24(2)18-8-6-10-25(15-18)14-17-7-4-5-9-19(17)21/h4-5,7,9,11-12,18H,3,6,8,10,13-15H2,1-2H3
• InChIKey: BBJPWNLUDVYQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-[(2-ethyl-5-pyrimidinyl)methyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44472945
• LogD (pH = 7.4): 2.265285
• Log P: 3.4451365
• Molar Refractivity: 100.5756 cm^3
• Polarizability: 38.439182 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -1.97
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5