1-cycloheptyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 773679
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCCCCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-27-20-10-6-7-18(15-20)22-16-21(28-24-22)17-23(26)11-13-25(14-12-23)19-8-4-2-3-5-9-19/h6-7,10,15-16,19,26H,2-5,8-9,11-14,17H2,1H3
• InChIKey: JLKCQDMTHRITIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-cycloheptyl-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-cycloheptyl-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Polarizability: 44.338684 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.293397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20350799
• LogD (pH = 7.4): 1.3743689
• Log P: 3.6202207
• Molar Refractivity: 111.2421 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -4.79