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

• ChemBase ID: 828500
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: C(=O)(c1cnc(nc1)C(C)C)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H25FN4O/c1-14(2)19-22-10-16(11-23-19)20(26)24-18-4-3-9-25(13-18)12-15-5-7-17(21)8-6-15/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,24,26)
• InChIKey: GOCIFRKIOVXUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-2-isopropylpyrimidine-5-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)piperidin-3-yl]-2-isopropylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4202186
• LogD (pH = 7.4): 2.8739061
• Log P: 3.0630767
• Molar Refractivity: 100.5825 cm^3
• Polarizability: 37.921276 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5