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

• ChemBase ID: 514609
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c1(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C)O
• InChI: InChI=1S/C23H29NO4/c1-16(2)28-21-8-4-6-17(12-21)23(26)18-7-5-11-24(14-18)15-19-13-20(27-3)9-10-22(19)25/h4,6,8-10,12-13,16,18,25H,5,7,11,14-15H2,1-3H3
• InChIKey: IFHGWEIKJKEKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-4-methoxyphenol
• Synonyms: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2284677
• LogD (pH = 7.4): 2.971499
• Log P: 3.6650162
• Molar Refractivity: 110.7204 cm^3
• Polarizability: 42.980736 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -3.76
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5