3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 638030
• Molecular Formular: C22H30FN5O
• Molecular Mass: 399.5049032
• Monoisotopic Mass: 399.24343883
• SMILES: n1c(nc(cc1N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)C)N(C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C22H30FN5O/c1-16-13-20(26-22(25-16)27(2)3)28-12-6-7-17(15-28)10-11-21(29)24-14-18-8-4-5-9-19(18)23/h4-5,8-9,13,17H,6-7,10-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: HMAQTPLDQGGPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.563748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9803017
• LogD (pH = 7.4): 3.2592428
• Log P: 3.73858
• Molar Refractivity: 115.4594 cm^3
• Polarizability: 42.569225 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -6.69
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6