3-(1-benzyl-1H-imidazol-2-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 487488
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-16-19(15-24(2)23-16)21(27)26-11-6-9-18(14-26)20-22-10-12-25(20)13-17-7-4-3-5-8-17/h3-5,7-8,10,12,15,18H,6,9,11,13-14H2,1-2H3
• InChIKey: SSMNUZIFZOFYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5613345
• LogD (pH = 7.4): 2.182287
• Log P: 2.208822
• Molar Refractivity: 116.9717 cm^3
• Polarizability: 39.738323 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.23
• LOG S: -2.9
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4