2-cyclopropyl-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 400855
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CC2CC2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CC1CC1
• InChI: InChI=1S/C17H24N2O2/c1-21-16-8-6-14(7-9-16)18-15-3-2-10-19(12-15)17(20)11-13-4-5-13/h6-9,13,15,18H,2-5,10-12H2,1H3
• InChIKey: LVQLLZZTJYGGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(cyclopropylacetyl)-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6403229
• LogD (pH = 7.4): 1.9617226
• Log P: 1.9678538
• Molar Refractivity: 84.1908 cm^3
• Polarizability: 32.1504 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.42
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4