3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 430523
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H27N3O/c1-16-20(13-25-26(16)2)15-27-12-4-6-19(14-27)24(28)22-11-10-18-9-8-17-5-3-7-21(22)23(17)18/h3,5,7,10-11,13,19H,4,6,8-9,12,14-15H2,1-2H3
• InChIKey: NFSLTTIPGOIWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410803
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5106297
• LogD (pH = 7.4): 3.2830575
• Log P: 4.0779147
• Molar Refractivity: 125.4292 cm^3
• Polarizability: 44.34418 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -4.41
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4