5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 721573
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-15(25)14(10-19-12)18(26)24-7-5-13(6-8-24)17-21-20-16(23(17)4)11-22(2)3/h9-10,13H,5-8,11H2,1-4H3,(H,19,25)
• InChIKey: BTXXMGQPLIJNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
• Synonyms: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-2-methylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7833318
• LogD (pH = 7.4): -0.79578567
• Log P: -0.7444385
• Molar Refractivity: 103.2997 cm^3
• Polarizability: 37.673283 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.4
• LOG S: -1.93
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4