2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 552768
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccc1O)C
• InChI: InChI=1S/C22H27NO3/c1-16(2)26-20-10-5-8-17(13-20)22(25)19-9-6-12-23(15-19)14-18-7-3-4-11-21(18)24/h3-5,7-8,10-11,13,16,19,24H,6,9,12,14-15H2,1-2H3
• InChIKey: WMYPRPBYYKEPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.202363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1553717
• LogD (pH = 7.4): 2.8034325
• Log P: 3.4571252
• Molar Refractivity: 104.2572 cm^3
• Polarizability: 40.472305 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -4.03
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5