1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 325887
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-17(21-13-20-14)19(27)26-10-6-15(7-11-26)18-23-22-16(24(18)2)12-25-8-4-3-5-9-25/h13,15H,3-12H2,1-2H3,(H,20,21)
• InChIKey: VAXAZGFKGLCMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9365025
• LogD (pH = 7.4): -0.51433504
• Log P: -0.39340985
• Molar Refractivity: 106.6699 cm^3
• Polarizability: 39.384007 Å^3
• Polar Surface Area: 82.94 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: 0.62
• LOG S: -2.44
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4