2-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 551457
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H26ClNO4/c1-27-21-9-6-18(23)13-20(21)22(26)17-3-2-10-24(15-17)14-16-4-7-19(8-5-16)28-12-11-25/h4-9,13,17,25H,2-3,10-12,14-15H2,1H3
• InChIKey: AOYUARWXDXOVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: (5-chloro-2-methoxyphenyl){1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3442187
• LogD (pH = 7.4): 3.040657
• Log P: 3.4964998
• Molar Refractivity: 110.6692 cm^3
• Polarizability: 43.022915 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -3.73
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7