ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate

• ChemBase ID: 710970
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C27H33N5O4/c1-2-35-27(34)24-9-3-4-13-31(24)19-20-7-5-8-22(17-20)36-21-10-15-30(16-11-21)26(33)23-18-29-32-14-6-12-28-25(23)32/h5-8,12,14,17-18,21,24H,2-4,9-11,13,15-16,19H2,1H3
• InChIKey: JMIDXQGDUPLTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-({3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-(3-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4394277
• LogD (pH = 7.4): 2.5211973
• Log P: 2.5875807
• Molar Refractivity: 146.6619 cm^3
• Polarizability: 52.131245 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.03
• LOG S: -4.43
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6