1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 499282
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CCCn2nccc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C20H27N3O3/c1-25-18-7-2-8-19(14-18)26-16-17-6-3-11-22(15-17)20(24)9-4-12-23-13-5-10-21-23/h2,5,7-8,10,13-14,17H,3-4,6,9,11-12,15-16H2,1H3
• InChIKey: HMEAZOGHELUTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 3-[(3-methoxyphenoxy)methyl]-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0417335
• LogD (pH = 7.4): 2.0418684
• Log P: 2.04187
• Molar Refractivity: 111.2826 cm^3
• Polarizability: 38.82397 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.97
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 8