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

• ChemBase ID: 316759
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C(=O)(C1CN(Cc2c(cc(cc2)O)OC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: COc1cc(O)ccc1CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H29NO4/c1-16(2)28-21-8-4-6-17(12-21)23(26)19-7-5-11-24(15-19)14-18-9-10-20(25)13-22(18)27-3/h4,6,8-10,12-13,16,19,25H,5,7,11,14-15H2,1-3H3
• InChIKey: ZWUBHVWPDRFCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.450976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0456648
• LogD (pH = 7.4): 3.6853135
• Log P: 3.9135227
• Molar Refractivity: 110.7204 cm^3
• Polarizability: 42.98166 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: 4.62
• LOG S: -3.88
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5