(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase ID: 318326
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: c1(nc(on1)CN1CCC(C(c2ncccc2)O)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-26(23-13-7-8-16-28-23)22-14-17-31(18-15-22)19-24-29-27(30-33-24)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,16,22,25-26,32H,14-15,17-19H2
• InChIKey: SIGFGBAKBXSJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• Synonyms: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5520525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.332438
• LogD (pH = 7.4): 4.434562
• Log P: 4.4994607
• Molar Refractivity: 128.7807 cm^3
• Polarizability: 49.37816 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.11
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7