1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(2-methylphenoxymethyl)piperidine

• ChemBase ID: 833738
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-7-4-5-9-18(14)24-13-16-8-6-10-22(11-16)19(23)17-12-21(3)20-15(17)2/h4-5,7,9,12,16H,6,8,10-11,13H2,1-3H3
• InChIKey: HLKMTIZSLHKXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.498114
• LogD (pH = 7.4): 2.4982567
• Log P: 2.4982586
• Molar Refractivity: 106.1693 cm^3
• Polarizability: 35.85512 Å^3
• Polar Surface Area: 47.36 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: 2.26
• LOG S: -3.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4