1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 702863
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O/c1-18-23(15-26(2)25-18)17-27-14-6-9-22(16-27)24(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3
• InChIKey: QKYKQQMTTWZNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.487488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7785889
• LogD (pH = 7.4): 3.520225
• Log P: 4.1043553
• Molar Refractivity: 125.2768 cm^3
• Polarizability: 45.0096 Å^3
• Polar Surface Area: 38.13 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: 4.36
• LOG S: -4.63
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5