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

• ChemBase ID: 603388
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-2-22-14-17(12-20-22)13-21-10-6-9-18(15-21)19(23)11-16-7-4-3-5-8-16/h3-5,7-8,12,14,18H,2,6,9-11,13,15H2,1H3
• InChIKey: BIDZTSIHDCKDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC Traditional name: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• Synonyms: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87876505
• LogD (pH = 7.4): 2.5933273
• Log P: 3.092294
• Molar Refractivity: 104.7536 cm^3
• Polarizability: 35.940094 Å^3
• Polar Surface Area: 38.13 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: 2.1
• LOG S: -2.26
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6