N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 395461
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C1CC1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-17-21(14-24-22(25-17)20-8-9-20)23(28)26(2)15-19-10-12-27(13-11-19)16-18-6-4-3-5-7-18/h3-7,14,19-20H,8-13,15-16H2,1-2H3
• InChIKey: WVCNWWZPQRIIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-2-cyclopropyl-N,4-dimethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 49.33 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3506089
• LogD (pH = 7.4): 1.3105633
• Log P: 2.9077826
• Molar Refractivity: 113.0909 cm^3
• Polarizability: 42.98296 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6