1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 649428
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c(nn(c1)CC)C)CN1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C20H29N3O/c1-4-23-14-19(17(3)21-23)13-22-10-6-8-18(12-22)15-24-20-9-5-7-16(2)11-20/h5,7,9,11,14,18H,4,6,8,10,12-13,15H2,1-3H3
• InChIKey: GTHRSONEBHVHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70199114
• LogD (pH = 7.4): 2.4665198
• Log P: 3.4984708
• Molar Refractivity: 110.5888 cm^3
• Polarizability: 38.233803 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.72
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6