4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 726317
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)O)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H27NO3/c1-16(2)26-21-7-3-5-18(13-21)22(25)19-6-4-12-23(15-19)14-17-8-10-20(24)11-9-17/h3,5,7-11,13,16,19,24H,4,6,12,14-15H2,1-2H3
• InChIKey: ZXKOHWKOIVWFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(4-hydroxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5047655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7554207
• LogD (pH = 7.4): 3.5143604
• Log P: 4.0473194
• Molar Refractivity: 104.2572 cm^3
• Polarizability: 40.472057 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: 4.52
• LOG S: -3.93
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5