1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 432086
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccccc1C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-3-24(15-18-10-12-23-13-11-18)19-7-6-14-25(16-19)22(27)21-9-5-4-8-20(21)17(2)26/h4-5,8-13,19H,3,6-7,14-16H2,1-2H3
• InChIKey: KAAMAXRAXIQBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-[2-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479616
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.105746485
• LogD (pH = 7.4): 1.6266575
• Log P: 2.1767035
• Molar Refractivity: 107.7672 cm^3
• Polarizability: 41.11977 Å^3
• Polar Surface Area: 53.51 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: 2.3
• LOG S: -1.7
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5