N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 437721
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)NCCN2CCC(CC2)c2ccccc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-20-19(15-22-16-24-20)21(26)23-11-14-25-12-9-18(10-13-25)17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,2,6,9-14H2,1H3,(H,23,26)
• InChIKey: BBAFQKRLWPRDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24745306
• LogD (pH = 7.4): 2.0086393
• Log P: 2.6903603
• Molar Refractivity: 105.3215 cm^3
• Polarizability: 40.030678 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.76
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7