2-chloro-6-methoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 643390
• Molecular Formular: C23H28ClNO4
• Molecular Mass: 417.92572
• Monoisotopic Mass: 417.17068606
• SMILES: c1(c(cc(cc1OC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)OC(C)C)cc(c1O)Cl
• InChI: InChI=1S/C23H28ClNO4/c1-15(2)29-19-8-4-6-17(12-19)22(26)18-7-5-9-25(14-18)13-16-10-20(24)23(27)21(11-16)28-3/h4,6,8,10-12,15,18,27H,5,7,9,13-14H2,1-3H3
• InChIKey: OVBISOLVANUAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-chloro-4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-6-methoxyphenol
• Synonyms: [1-(3-chloro-4-hydroxy-5-methoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.493455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1583962
• LogD (pH = 7.4): 4.479136
• Log P: 4.4919534
• Molar Refractivity: 115.5252 cm^3
• Polarizability: 44.873768 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: 4.98
• LOG S: -4.41
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5