3-(2,4-dimethoxybenzoyl)-1-(2-phenylethyl)piperidine

• ChemBase ID: 569247
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c1(C(=O)C2CN(CCc3ccccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-25-19-10-11-20(21(15-19)26-2)22(24)18-9-6-13-23(16-18)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3
• InChIKey: VIZRBIPQRDMKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-(2-phenylethyl)piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-(2-phenylethyl)piperidine
• Synonyms: (2,4-dimethoxyphenyl)[1-(2-phenylethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.213068
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0791247
• LogD (pH = 7.4): 2.8440766
• Log P: 3.8712184
• Molar Refractivity: 104.3271 cm^3
• Polarizability: 40.472107 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -3.16
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5