N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 604486
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-4-12-26-18(3)21(17(2)24-26)14-23-22(27)16-25-13-8-11-20(15-25)19-9-6-5-7-10-19/h5-7,9-10,20H,4,8,11-16H2,1-3H3,(H,23,27)
• InChIKey: SLJFYFJWVFATAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(3-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64598686
• LogD (pH = 7.4): 2.3426082
• Log P: 2.7966242
• Molar Refractivity: 122.03 cm^3
• Polarizability: 42.361332 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -5.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7