3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase ID: 316156
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1cc[nH]n1
• InChI: InChI=1S/C22H23N3O/c26-22(17-4-2-12-25(13-17)14-18-10-11-23-24-18)20-9-8-16-7-6-15-3-1-5-19(20)21(15)16/h1,3,5,8-11,17H,2,4,6-7,12-14H2,(H,23,24)
• InChIKey: QZOZBTIIXXRETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2496827
• LogD (pH = 7.4): 3.6662326
• Log P: 3.8361492
• Molar Refractivity: 104.5413 cm^3
• Polarizability: 40.817963 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -3.66
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4