ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate

• ChemBase ID: 835026
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1[nH]c2c(c1CNC1CCN(C(=O)OCC)CC1)CCCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H28N4O2/c1-2-23-17(22)21-10-8-13(9-11-21)18-12-16-14-6-4-3-5-7-15(14)19-20-16/h13,18H,2-12H2,1H3,(H,19,20)
• InChIKey: MZZMBCWNNFOMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0082879
• LogD (pH = 7.4): 0.65963596
• Log P: 1.8079666
• Molar Refractivity: 90.6804 cm^3
• Polarizability: 34.73694 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -2.34
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5