ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 315962
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)OCC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N3O6/c1-3-29-22(27)16-7-9-25(10-8-16)15-19-18(23(28)30-4-2)14-24-26(19)17-5-6-20-21(13-17)32-12-11-31-20/h5-6,13-14,16H,3-4,7-12,15H2,1-2H3
• InChIKey: KCYOAIPDVXHZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)pyrazol-3-yl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5957127
• LogD (pH = 7.4): 2.343437
• Log P: 2.3696923
• Molar Refractivity: 118.4708 cm^3
• Polarizability: 46.14907 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.54
• LOG S: -4.19
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 5