3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 337432
• Molecular Formular: C23H33FN4O
• Molecular Mass: 400.5327232
• Monoisotopic Mass: 400.26383992
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H33FN4O/c1-17-14-18(2)28(26-17)16-19(3)27-12-10-20(11-13-27)6-9-23(29)25-15-21-4-7-22(24)8-5-21/h4-5,7-8,14,19-20H,6,9-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: ZYMNMQYRVTXIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16188389
• LogD (pH = 7.4): 1.280454
• Log P: 3.1574461
• Molar Refractivity: 126.2464 cm^3
• Polarizability: 43.92784 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -5.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8