N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 358951
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCN1CC(O)CCC1)c2
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-20-9-5-14-27(17-20)15-13-25-24(29)19-11-12-22-21(16-19)26-23(30-22)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,11-12,16,20,28H,4-5,8-10,13-15,17H2,(H,25,29)
• InChIKey: OVWWZEACKPOGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84874845
• LogD (pH = 7.4): 2.5554817
• Log P: 3.0348308
• Molar Refractivity: 116.5854 cm^3
• Polarizability: 45.93527 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: 3.75
• LOG S: -4.86
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8