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

• ChemBase ID: 681748
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCn1cccn1
• InChI: InChI=1S/C22H23N3O2/c26-21(10-14-25-13-4-11-23-25)24-12-3-7-20(16-24)22(27)19-9-8-17-5-1-2-6-18(17)15-19/h1-2,4-6,8-9,11,13,15,20H,3,7,10,12,14,16H2
• InChIKey: HUESHDUQPXZGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7291105
• LogD (pH = 7.4): 2.7292438
• Log P: 2.7292454
• Molar Refractivity: 115.8562 cm^3
• Polarizability: 41.354084 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: 3.27
• LOG S: -4.06
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5