3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 618296
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCCC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H31N3O2/c1-21-19-25(31)26(27(32)29-17-9-2-3-10-18-29)24(15-14-22-11-5-4-6-12-22)30(21)20-23-13-7-8-16-28-23/h4-8,11-13,16,19H,2-3,9-10,14-15,17-18,20H2,1H3
• InChIKey: RJQBJVNOXNAWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• Synonyms: 3-(1-azepanylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.255329
• LogD (pH = 7.4): 4.2724767
• Log P: 4.2727
• Molar Refractivity: 130.1357 cm^3
• Polarizability: 48.895954 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: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -5.02
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6