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

• ChemBase ID: 605915
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c1(nc2c(o1)cc(C(=O)N1C(CCc3cc(O)ccc3)CCCC1)cc2)C1CC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C24H26N2O3/c27-20-6-3-4-16(14-20)7-11-19-5-1-2-13-26(19)24(28)18-10-12-21-22(15-18)29-23(25-21)17-8-9-17/h3-4,6,10,12,14-15,17,19,27H,1-2,5,7-9,11,13H2
• InChIKey: LLKCADSJUHZMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5849395
• LogD (pH = 7.4): 4.5812936
• Log P: 4.5849895
• Molar Refractivity: 111.1965 cm^3
• Polarizability: 43.737595 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -6.05
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5