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

• ChemBase ID: 710275
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-20-13-16-29(17-14-20)27(32)26-24(12-11-22-8-4-3-5-9-22)30(21(2)18-25(26)31)19-23-10-6-7-15-28-23/h3-10,15,18,20H,11-14,16-17,19H2,1-2H3
• InChIKey: DRLFFXKXOXYGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.09778
• LogD (pH = 7.4): 4.1149273
• Log P: 4.1151505
• Molar Refractivity: 130.0833 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: 2.1
• LOG S: -5.25
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6