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

• ChemBase ID: 704135
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c1(C(=O)C2CN(Cc3c4c(ccc3O)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C25H27NO4/c1-29-19-10-11-21(24(14-19)30-2)25(28)18-7-5-13-26(15-18)16-22-20-8-4-3-6-17(20)9-12-23(22)27/h3-4,6,8-12,14,18,27H,5,7,13,15-16H2,1-2H3
• InChIKey: DHUQVYCEJLWCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC Traditional name: 1-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}naphthalen-2-ol
• Synonyms: (2,4-dimethoxyphenyl){1-[(2-hydroxy-1-naphthyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8482385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1290704
• LogD (pH = 7.4): 2.6563585
• Log P: 3.1435423
• Molar Refractivity: 118.0032 cm^3
• Polarizability: 46.82449 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: 4.84
• LOG S: -3.87
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4