1-(cyclohex-3-en-1-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 604394
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: n1c(cc(o1)CC1(CCN(CC2CC=CCC2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CC1CCC=CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c25-22(11-13-24(14-12-22)17-18-7-3-1-4-8-18)16-20-15-21(23-26-20)19-9-5-2-6-10-19/h1-3,5-6,9-10,15,18,25H,4,7-8,11-14,16-17H2
• InChIKey: JGXAJZWNIYQTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.095542215
• LogD (pH = 7.4): 1.1991518
• Log P: 3.2864144
• Molar Refractivity: 106.0253 cm^3
• Polarizability: 41.601883 Å^3
• Polar Surface Area: 49.5 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: 3.22
• LOG S: -4.86
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5