6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 659424
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)c1ccccn1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C29H34N4O3/c1-22-20-26(34)28(29(35)32-17-15-31(16-18-32)27-11-5-6-14-30-27)25(13-12-23-8-3-2-4-9-23)33(22)21-24-10-7-19-36-24/h2-6,8-9,11,14,20,24H,7,10,12-13,15-19,21H2,1H3
• InChIKey: XSFQZMSIMRYEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• Synonyms: 6-methyl-2-(2-phenylethyl)-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Log P: 3.9231067
• Molar Refractivity: 144.4191 cm^3
• Polarizability: 53.676407 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.05607
• LogD (pH = 7.4): 3.8811707

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -5.86
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0