1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase ID: 389263
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCOc2ccccc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCOc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23(17-19-9-4-2-5-10-19)20-11-8-15-24(18-20)22(25)14-16-26-21-12-6-3-7-13-21/h2-7,9-10,12-13,20H,8,11,14-18H2,1H3
• InChIKey: XLFGVKFEIIDVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-phenoxypropan-1-one
• Synonyms: N-benzyl-N-methyl-1-(3-phenoxypropanoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32497346
• LogD (pH = 7.4): 2.017117
• Log P: 3.3796623
• Molar Refractivity: 104.7637 cm^3
• Polarizability: 41.037773 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -2.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7