2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 730176
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C25H27N3O2/c1-27(16-19-10-12-26-13-11-19)18-24(29)28-14-4-7-23(17-28)25(30)22-9-8-20-5-2-3-6-21(20)15-22/h2-3,5-6,8-13,15,23H,4,7,14,16-18H2,1H3
• InChIKey: YMUFRAYWGKSXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.317932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0429099
• LogD (pH = 7.4): 2.7638426
• Log P: 2.788097
• Molar Refractivity: 118.6392 cm^3
• Polarizability: 47.038517 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: 3.53
• LOG S: -2.57
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6