1-[4-(2,5-dimethoxybenzoyl)benzoyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 855284
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N1CCCC(C1)c1[nH]ncc1CC)OC
• InChI: InChI=1S/C26H29N3O4/c1-4-17-15-27-28-24(17)20-6-5-13-29(16-20)26(31)19-9-7-18(8-10-19)25(30)22-14-21(32-2)11-12-23(22)33-3/h7-12,14-15,20H,4-6,13,16H2,1-3H3,(H,27,28)
• InChIKey: KNXROTNCNOFXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: (2,5-dimethoxyphenyl)(4-{[3-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]carbonyl}phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8320794
• LogD (pH = 7.4): 3.8322144
• Log P: 3.832216
• Molar Refractivity: 128.4026 cm^3
• Polarizability: 48.331127 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -5.65
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4