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

• ChemBase ID: 707902
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]cc1)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-17(14-24-9-3-2-4-10-24)21-22-18(23)15-6-11-25(12-7-15)19(26)16-5-8-20-13-16/h5,8,13,15,20H,2-4,6-7,9-12,14H2,1H3
• InChIKey: KFKUELAEGXHNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6580771
• LogD (pH = 7.4): 0.63475955
• Log P: 0.753573
• Molar Refractivity: 104.0049 cm^3
• Polarizability: 38.494244 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.22
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4