5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 569538
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C23H29N5O2/c1-26-13-10-24-22(26)17-27(2)23(29)21-15-20(30-25-21)16-28-11-8-19(9-12-28)14-18-6-4-3-5-7-18/h3-7,10,13,15,19H,8-9,11-12,14,16-17H2,1-2H3
• InChIKey: XRQGIDLVOVHZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11328957
• LogD (pH = 7.4): 2.0846272
• Log P: 2.5016353
• Molar Refractivity: 117.5977 cm^3
• Polarizability: 44.210682 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -2.69
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7