2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethan-1-one

• ChemBase ID: 843948
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O/c22-19(13-16-5-2-1-3-6-16)18-7-4-12-21(15-18)14-17-8-10-20-11-9-17/h1-3,5-6,8-11,18H,4,7,12-15H2
• InChIKey: BTVBNCRNMUBMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethanone
• Synonyms: 2-phenyl-1-[1-(4-pyridinylmethyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5924128
• LogD (pH = 7.4): 2.3611724
• Log P: 3.0899537
• Molar Refractivity: 88.9447 cm^3
• Polarizability: 34.64961 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -0.86
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5