3-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 410738
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-8-17-13-25(23-22-17)12-16-7-6-9-24(11-16)20(27)18-10-14(2)15(3)21-19(18)26/h10,13,16H,4-9,11-12H2,1-3H3,(H,21,26)
• InChIKey: QHVAKWSEXYNEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-5,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7700093
• LogD (pH = 7.4): 1.7699199
• Log P: 1.770016
• Molar Refractivity: 117.7573 cm^3
• Polarizability: 39.820503 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.89
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6