2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase ID: 365479
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c1(C(=O)C2CN(Cc3c(c(OCC)ccc3)O)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H26ClNO4/c1-3-28-20-8-4-6-16(22(20)26)14-24-11-5-7-15(13-24)21(25)18-12-17(23)9-10-19(18)27-2/h4,6,8-10,12,15,26H,3,5,7,11,13-14H2,1-2H3
• InChIKey: GAFKQFLCDDGVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC Traditional name: 2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• Synonyms: (5-chloro-2-methoxyphenyl)[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.274435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6119059
• LogD (pH = 7.4): 3.371318
• Log P: 3.9312484
• Molar Refractivity: 111.1064 cm^3
• Polarizability: 43.009243 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: 4.77
• LOG S: -4.06
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4