N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase ID: 472929
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-2-22-20-24-11-16(12-25-20)19(28)26-9-3-4-14(13-26)10-23-18(27)15-5-7-17(21)8-6-15/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: OPGNLOOHIHFEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC Traditional name: N-({1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• Synonyms: N-[(1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)methyl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3850706
• LogD (pH = 7.4): 1.3851571
• Log P: 1.3851582
• Molar Refractivity: 106.9142 cm^3
• Polarizability: 38.667446 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.92
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6