2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 516158
• Molecular Formular: C27H31N3O2S
• Molecular Mass: 461.61894
• Monoisotopic Mass: 461.21369825
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C)C
• InChI: InChI=1S/C27H31N3O2S/c1-18-6-7-19(2)23(15-18)28-10-12-29(13-11-28)27(32)25-24(31)16-20(3)30(26(25)21-8-9-21)17-22-5-4-14-33-22/h4-7,14-16,21H,8-13,17H2,1-3H3
• InChIKey: YOQXHTIFVXGVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• Synonyms: 2-cyclopropyl-3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-6-methyl-1-(2-thienylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1068616
• LogD (pH = 7.4): 5.114703
• Log P: 5.114804
• Molar Refractivity: 137.5661 cm^3
• Polarizability: 50.61183 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.37
• LOG S: -6.27
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5