3-(naphthalene-1-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine

• ChemBase ID: 444276
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(CCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)CCc1c[nH]nc1
• InChI: InChI=1S/C21H23N3O/c25-21(20-9-3-6-17-5-1-2-8-19(17)20)18-7-4-11-24(15-18)12-10-16-13-22-23-14-16/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,(H,22,23)
• InChIKey: ZGSBXBVISGIJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine
• Synonyms: 1-naphthyl{1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4491625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6025608
• LogD (pH = 7.4): 2.3533952
• Log P: 3.4802217
• Molar Refractivity: 101.5383 cm^3
• Polarizability: 39.796745 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -3.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5