1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 399474
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: c1(C(=O)C2CN(C3Cc4c(C3)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27NO3/c1-26-20-9-10-21(22(14-20)27-2)23(25)18-8-5-11-24(15-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,14,18-19H,5,8,11-13,15H2,1-2H3
• InChIKey: AXGRPWAPOGHIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9903819
• LogD (pH = 7.4): 2.7129052
• Log P: 3.970874
• Molar Refractivity: 107.3069 cm^3
• Polarizability: 41.502438 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.4
• LOG S: -3.65
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3