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

• ChemBase ID: 534105
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)O
• InChI: InChI=1S/C21H29N3O3/c1-2-18(25)14-22-21(26)20-13-19(27-23-20)15-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,13,17-18,25H,2,8-12,14-15H2,1H3,(H,22,26)
• InChIKey: KXWGKASVWANDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.185083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55701506
• LogD (pH = 7.4): 2.224239
• Log P: 2.624109
• Molar Refractivity: 106.145 cm^3
• Polarizability: 40.34731 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8