2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 747055
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-24(16-20-11-5-6-12-23-20)17-22(27)25-13-7-10-19(15-25)21(26)14-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3
• InChIKey: RWPMJOZWEUPDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• Synonyms: 1-{1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-piperidinyl}-2-phenylethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -2.38

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.395927
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1021428
• LogD (pH = 7.4): 2.2868686
• Log P: 2.2898183
• Molar Refractivity: 106.1227 cm^3
• Polarizability: 41.3596 Å^3
• Polar Surface Area: 53.51 Å^2