1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 604498
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN2CCCC2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-23-17-7-4-8-18(12-17)24-15-16-6-5-11-21(13-16)19(22)14-20-9-2-3-10-20/h4,7-8,12,16H,2-3,5-6,9-11,13-15H2,1H3
• InChIKey: ZRFOUTNPHDMQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 3-[(3-methoxyphenoxy)methyl]-1-(1-pyrrolidinylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7183443
• LogD (pH = 7.4): 1.0410142
• Log P: 1.7110572
• Molar Refractivity: 94.3959 cm^3
• Polarizability: 36.898468 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -3.96
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6