N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 724669
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c(oc2c1cc(C(=O)NCCCN1CC(O)CCC1)cc2)CCc1ccccc1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-20-8-4-14-27(17-20)15-5-13-25-24(29)19-10-11-22-21(16-19)26-23(30-22)12-9-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,20,28H,4-5,8-9,12-15,17H2,(H,25,29)
• InChIKey: FULQXJOPRRRVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38813332
• LogD (pH = 7.4): 1.3115709
• Log P: 2.6502218
• Molar Refractivity: 116.8498 cm^3
• Polarizability: 45.93441 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: 3.42
• LOG S: -4.86
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 8