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

• ChemBase ID: 720089
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H34N4O/c1-17(2)22-13-7-18(8-14-22)16-20(25)24-12-4-3-6-19(24)9-15-23-11-5-10-21-23/h5,10-11,17-19H,3-4,6-9,12-16H2,1-2H3
• InChIKey: XYVDCCMBDKKHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.269488
• LogD (pH = 7.4): 0.14076915
• Log P: 2.065348
• Molar Refractivity: 113.3981 cm^3
• Polarizability: 39.720577 Å^3
• Polar Surface Area: 41.37 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: 2.68
• LOG S: -4.01
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6