3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 376540
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: Cc1cc(n(n1)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-17-14-18(2)27(25-17)13-11-23(28)26-12-5-8-22(16-26)24(29)21-10-9-19-6-3-4-7-20(19)15-21/h3-4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1-2H3
• InChIKey: ASZSVXDGSDZXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0571458
• LogD (pH = 7.4): 3.0601385
• Log P: 3.0601768
• Molar Refractivity: 125.5974 cm^3
• Polarizability: 44.88119 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -5.46
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5