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

• ChemBase ID: 474563
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27NO3/c1-26-21-10-9-18(14-22(21)27-2)23(25)19-8-5-11-24(15-19)20-12-16-6-3-4-7-17(16)13-20/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3
• InChIKey: NNUZPPALMZLMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84480506
• LogD (pH = 7.4): 2.4967914
• Log P: 3.970874
• Molar Refractivity: 107.3069 cm^3
• Polarizability: 41.502007 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: 4.05
• LOG S: -3.71
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3