N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 510790
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN4O/c1-3-7-20-18(12-23-15-24-20)21(27)25(2)17-9-6-11-26(14-17)13-16-8-4-5-10-19(16)22/h4-5,8,10,12,15,17H,3,6-7,9,11,13-14H2,1-2H3
• InChIKey: CLUKGTCSGIWVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4-propyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3159798
• LogD (pH = 7.4): 2.7796185
• Log P: 2.9755867
• Molar Refractivity: 105.4728 cm^3
• Polarizability: 39.758686 Å^3
• Polar Surface Area: 49.33 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: 2.12
• LOG S: -3.71
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6