1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 540970
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cc1ccncc1
• InChI: InChI=1S/C27H29N3O2/c1-29(16-19-11-13-28-14-12-19)18-25(31)30-15-3-5-22(17-30)27(32)24-10-9-21-8-7-20-4-2-6-23(24)26(20)21/h2,4,6,9-14,22H,3,5,7-8,15-18H2,1H3
• InChIKey: FNMKHTAAQXVHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6060266
• LogD (pH = 7.4): 3.3269594
• Log P: 3.3512137
• Molar Refractivity: 126.9194 cm^3
• Polarizability: 49.832424 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: 3.99
• LOG S: -2.89
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6