4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 392821
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)Cl)O)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H24ClNO4/c1-26-17-6-7-18(20(11-17)27-2)21(25)14-4-3-9-23(12-14)13-15-10-16(22)5-8-19(15)24/h5-8,10-11,14,24H,3-4,9,12-13H2,1-2H3
• InChIKey: SKSCJXHJCNFGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-chloro-2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.483734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.623675
• LogD (pH = 7.4): 3.226373
• Log P: 3.3746114
• Molar Refractivity: 106.3578 cm^3
• Polarizability: 41.167095 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -3.59
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4