1-[3-(benzyloxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 854971
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O2/c22-18(9-8-16-11-19-20-12-16)21-10-4-7-17(13-21)23-14-15-5-2-1-3-6-15/h1-3,5-6,11-12,17H,4,7-10,13-14H2,(H,19,20)
• InChIKey: GCSXKXCJLGSNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: 3-(benzyloxy)-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1430757
• LogD (pH = 7.4): 2.1432166
• Log P: 2.1432185
• Molar Refractivity: 90.1369 cm^3
• Polarizability: 34.46979 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.63
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6