3-(naphthalene-1-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 826299
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H27N3O/c1-16(2)22-13-19(24-25-22)15-26-12-6-9-18(14-26)23(27)21-11-5-8-17-7-3-4-10-20(17)21/h3-5,7-8,10-11,13,16,18H,6,9,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: VCIYIPVUIWFZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• Synonyms: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8550017
• LogD (pH = 7.4): 4.215823
• Log P: 4.360089
• Molar Refractivity: 110.4064 cm^3
• Polarizability: 43.485447 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: 4.6
• LOG S: -4.77
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4