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

• ChemBase ID: 819651
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-16(24)18-6-3-5-17(13-18)14-23-12-4-7-20(15-23)22-19-8-10-21(25-2)11-9-19/h3,5-6,8-11,13,20,22H,4,7,12,14-15H2,1-2H3
• InChIKey: FJSYZJOSMYJKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[(4-methoxyphenyl)amino]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({3-[(4-methoxyphenyl)amino]piperidin-1-yl}methyl)phenyl]ethanone
• Synonyms: 1-[3-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}methyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7932306
• LogD (pH = 7.4): 2.5206947
• Log P: 3.0546823
• Molar Refractivity: 102.9607 cm^3
• Polarizability: 39.172485 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -3.53
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5