1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-2-propyl-3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 688014
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H32N4O4/c1-3-5-23-27(28(34)31-12-10-30(11-13-31)17-22-6-4-9-29-16-22)24(33)14-20(2)32(23)18-21-7-8-25-26(15-21)36-19-35-25/h4,6-9,14-16H,3,5,10-13,17-19H2,1-2H3
• InChIKey: VTMFOPHPPJKKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5141046
• LogD (pH = 7.4): 2.9477162
• Log P: 2.9573154
• Molar Refractivity: 140.2495 cm^3
• Polarizability: 52.95187 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -2.3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5