1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 717961
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-26-10-8-20-23-12-16(13-24-20)11-22-18-6-4-9-25(15-18)14-17-5-2-3-7-19(17)21/h2-3,5,7,12-13,18,22H,4,6,8-11,14-15H2,1H3
• InChIKey: CCUPWIHIVPXHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94507766
• LogD (pH = 7.4): 0.88137275
• Log P: 2.3494213
• Molar Refractivity: 101.8068 cm^3
• Polarizability: 39.131557 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -2.56
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7