1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 767564
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(=O)CCc2ccncc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1ccncc1
• InChI: InChI=1S/C18H24N4O/c23-18(6-5-16-7-11-19-12-8-16)22-14-2-1-4-17(22)9-15-21-13-3-10-20-21/h3,7-8,10-13,17H,1-2,4-6,9,14-15H2
• InChIKey: GENHRYQNLUXSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5612717
• LogD (pH = 7.4): 1.676231
• Log P: 1.6779737
• Molar Refractivity: 101.0953 cm^3
• Polarizability: 34.724014 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -1.6
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6