3-(2-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 331851
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C24H28N2O4/c1-29-14-12-23-25-21-11-9-18(16-22(21)30-23)24(28)26-13-3-2-6-19(26)10-8-17-5-4-7-20(27)15-17/h4-5,7,9,11,15-16,19,27H,2-3,6,8,10,12-14H2,1H3
• InChIKey: CPTBKUHYCJBZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[2-(2-methoxyethyl)-1,3-benzoxazole-6-carbonyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-[2-(1-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperidinyl)ethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.868035
• LogD (pH = 7.4): 3.8643887
• Log P: 3.8680847
• Molar Refractivity: 114.9501 cm^3
• Polarizability: 45.155422 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -5.39
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6