1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 649904
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H25N3O/c22-18(17-13-15-2-3-16(17)12-15)20-9-4-14(5-10-20)6-11-21-8-1-7-19-21/h1-3,7-8,14-17H,4-6,9-13H2/t15-,16+,17-/m1/s1
• InChIKey: VAXZRHBSHGRIDO-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8992077
• LogD (pH = 7.4): 1.8993444
• Log P: 1.8993462
• Molar Refractivity: 99.1925 cm^3
• Polarizability: 33.45888 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.29
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4