1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 510132
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-23(2,3)20-10-8-18(9-11-20)22(28)19-6-5-13-26(16-19)21(27)12-7-17-14-24-25(4)15-17/h8-11,14-15,19H,5-7,12-13,16H2,1-4H3
• InChIKey: UWSNDAAAUDNAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: (4-tert-butylphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.498981
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6520424
• LogD (pH = 7.4): 3.6521444
• Log P: 3.6521459
• Molar Refractivity: 123.1965 cm^3
• Polarizability: 42.881763 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -5.05
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6